2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

C17H21N3O6 — CID 24803212

IUPAC2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O6/c21-14(9-19-17(25)26-11-12-5-2-1-3-6-12)20-8-4-7-13(20)16(24)18-10-15(22)23/h1-3,5-6,13H,4,7-11H2,(H,18,24)(H,19,25)(H,22,23)/t13-/m0/s1
InChIKeyOHUANVDWHNPCHQ-ZDUSSCGKSA-N
MW363.37 g/mol
LogP0.10
Rot. Bonds7

About 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 24803212) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID24803212
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H21N3O6/c21-14(9-19-17(25)26-11-12-5-2-1-3-6-12)20-8-4-7-13(20)16(24)18-10-15(22)23/h1-3,5-6,13H,4,7-11H2,(H,18,24)(H,19,25)(H,22,23)/t13-/m0/s1
InChIKeyOHUANVDWHNPCHQ-ZDUSSCGKSA-N
XLogP0.10
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 89096760
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
CID 67333595
CID 67333595
CID 67333591
CID 67333591
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 102092572
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 24803212) is 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is OHUANVDWHNPCHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O6/c21-14(9-19-17(25)26-11-12-5-2-1-3-6-12)20-8-4-7-13(20)16(24)18-10-15(22)23/h1-3,5-6,13H,4,7-11H2,(H,18,24)(H,19,25)(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 363.37 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 24803212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).