(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid

C8H13N3O4 — CID 175014334

IUPAC(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid
SMILESC=CC(=O)N(N)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C8H13N3O4/c1-2-6(12)11(10)8(15)5(9)3-4-7(13)14/h2,5H,1,3-4,9-10H2,(H,13,14)/t5-/m0/s1
InChIKeyGBHUQBUDVXBEQT-YFKPBYRVSA-N
MW215.21 g/mol
LogP-1.41
Rot. Bonds5

About (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid

(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid (PubChem CID 175014334) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid
PubChem CID175014334
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid
SMILESC=CC(=O)N(N)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C8H13N3O4/c1-2-6(12)11(10)8(15)5(9)3-4-7(13)14/h2,5H,1,3-4,9-10H2,(H,13,14)/t5-/m0/s1
InChIKeyGBHUQBUDVXBEQT-YFKPBYRVSA-N
XLogP-1.41
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid (CID 175014334) is (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid is C=CC(=O)N(N)C(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid?
The InChIKey is GBHUQBUDVXBEQT-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-2-6(12)11(10)8(15)5(9)3-4-7(13)14/h2,5H,1,3-4,9-10H2,(H,13,14)/t5-/m0/s1.
What are the key properties of (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid has a molecular weight of 215.21 g/mol, XLogP of -1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 175014334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).