2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid

C20H29N3O5 — CID 54372025

IUPAC2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](N[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H29N3O5/c1-14(2)11-16(19(26)21-12-18(24)25)22-17-9-6-10-23(17)20(27)28-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,22H,6,9-13H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyUTWKSBALFRRVAF-IRXDYDNUSA-N
MW391.47 g/mol
LogP1.95
Rot. Bonds9

About 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid

2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid (PubChem CID 54372025) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid
PubChem CID54372025
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](N[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H29N3O5/c1-14(2)11-16(19(26)21-12-18(24)25)22-17-9-6-10-23(17)20(27)28-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,22H,6,9-13H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyUTWKSBALFRRVAF-IRXDYDNUSA-N
XLogP1.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-4-methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
CID 54229060
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18635168
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid (CID 54372025) is 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid is CC(C)C[C@H](N[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid?
The InChIKey is UTWKSBALFRRVAF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-14(2)11-16(19(26)21-12-18(24)25)22-17-9-6-10-23(17)20(27)28-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,22H,6,9-13H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid?
2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid has a molecular weight of 391.47 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 54372025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).