N9D

(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid

Created:	2019-05-08
Last modified:	2020-05-13

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1 entries where N9D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	3
Bond Count	47
Aromatic Bond Count	6

2D diagram of N9D

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Chemical Component Summary
Name	(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3~{R},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
Formula	C₁₆ H₂₃ N₃ O₄
Molecular Weight	321.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC
SMILES	CACTVS	3.385	CCCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCCc1ccc(cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCc1ccc(cc1)N2[C@H](C[C@@H](N2)C(=O)O)C[C@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1
InChIKey	InChI	1.03	UPNZKJBKYMIUDF-BFHYXJOUSA-N

Related Resource References

Resource Name	Reference
PubChem	146035542

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