(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid

C14H19N3O9 — CID 75203746

IUPAC(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CO)C(=O)O)C1=O
InChIInChI=1S/C14H19N3O9/c15-4-9(19)16-7(1-2-11(21)22)12(23)6-3-10(20)17(13(6)24)8(5-18)14(25)26/h6-8,18H,1-5,15H2,(H,16,19)(H,21,22)(H,25,26)/t6-,7+,8+/m1/s1
InChIKeyFHRZMEGOJFNOSC-CSMHCCOUSA-N
MW373.32 g/mol
LogP-3.32
Rot. Bonds10

About (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid (PubChem CID 75203746) has the molecular formula C14H19N3O9 and a molecular weight of 373.32 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
PubChem CID75203746
Molecular FormulaC14H19N3O9
Molecular Weight373.32 g/mol
Exact Mass373.11
IUPAC Name(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CO)C(=O)O)C1=O
InChIInChI=1S/C14H19N3O9/c15-4-9(19)16-7(1-2-11(21)22)12(23)6-3-10(20)17(13(6)24)8(5-18)14(25)26/h6-8,18H,1-5,15H2,(H,16,19)(H,21,22)(H,25,26)/t6-,7+,8+/m1/s1
InChIKeyFHRZMEGOJFNOSC-CSMHCCOUSA-N
XLogP-3.32
TPSA204.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 5-3.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid (CID 75203746) is (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid is NCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](CO)C(=O)O)C1=O.
What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?
The InChIKey is FHRZMEGOJFNOSC-CSMHCCOUSA-N. The full InChI is InChI=1S/C14H19N3O9/c15-4-9(19)16-7(1-2-11(21)22)12(23)6-3-10(20)17(13(6)24)8(5-18)14(25)26/h6-8,18H,1-5,15H2,(H,16,19)(H,21,22)(H,25,26)/t6-,7+,8+/m1/s1.
What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?
(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 373.32 g/mol, XLogP of -3.32, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 75203746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).