5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid

C14H19N3O8 — CID 57255275

IUPAC5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H19N3O8/c18-6-7(5-12(22)23)15-13(24)9(2-4-11(20)21)17-14(25)8-1-3-10(19)16-8/h6-9H,1-5H2,(H,15,24)(H,16,19)(H,17,25)(H,20,21)(H,22,23)/t7-,8-,9?/m0/s1
InChIKeyPHXFOTHNRJATBY-JVIMKECRSA-N
MW357.32 g/mol
LogP-2.23
Rot. Bonds10

About 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid

5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 57255275) has the molecular formula C14H19N3O8 and a molecular weight of 357.32 g/mol. Its IUPAC name is 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID57255275
Molecular FormulaC14H19N3O8
Molecular Weight357.32 g/mol
Exact Mass357.12
IUPAC Name5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H19N3O8/c18-6-7(5-12(22)23)15-13(24)9(2-4-11(20)21)17-14(25)8-1-3-10(19)16-8/h6-9H,1-5H2,(H,15,24)(H,16,19)(H,17,25)(H,20,21)(H,22,23)/t7-,8-,9?/m0/s1
InChIKeyPHXFOTHNRJATBY-JVIMKECRSA-N
XLogP-2.23
TPSA178.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-oxo-3-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 173316807
(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 70530537
(2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid
CID 10606274
5-amino-2-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-5-oxopentanoic acid
CID 75097643
(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
CID 58753135
(2S)-N-[(2S)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 18611788
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
CID 71407874
3-[(5-oxopyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 24690464
4-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
CID 104769141
[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid
CID 22806341
(2S)-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 11105798
(2S)-2-aminobutanedioic acid;(2S)-2-aminopentanedioic acid;5-oxopyrrolidine-2-carboxylic acid
CID 86566726

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid (CID 57255275) is 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid is O=C[C@H](CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is PHXFOTHNRJATBY-JVIMKECRSA-N. The full InChI is InChI=1S/C14H19N3O8/c18-6-7(5-12(22)23)15-13(24)9(2-4-11(20)21)17-14(25)8-1-3-10(19)16-8/h6-9H,1-5H2,(H,15,24)(H,16,19)(H,17,25)(H,20,21)(H,22,23)/t7-,8-,9?/m0/s1.
What are the key properties of 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid?
5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 357.32 g/mol, XLogP of -2.23, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 57255275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).