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

C8H14BrN3O4 — CID 175014333

IUPAC(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide
SMILESBr.C=CC(=O)N(N)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C8H13N3O4.BrH/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);1H/t5-;/m0./s1
InChIKeyDREOHRKHGMSIFU-JEDNCBNOSA-N
MW296.12 g/mol
LogP-0.83
Rot. Bonds5

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

(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide (PubChem CID 175014333) has the molecular formula C8H14BrN3O4 and a molecular weight of 296.12 g/mol. Its IUPAC name is (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide.

Molecular Properties

Compound Name(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide
PubChem CID175014333
Molecular FormulaC8H14BrN3O4
Molecular Weight296.12 g/mol
Exact Mass295.02
IUPAC Name(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide
SMILESBr.C=CC(=O)N(N)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C8H13N3O4.BrH/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);1H/t5-;/m0./s1
InChIKeyDREOHRKHGMSIFU-JEDNCBNOSA-N
XLogP-0.83
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 5-0.83
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'}

Analyze (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide?
The IUPAC name of (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide (CID 175014333) is (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide.
What is the SMILES notation for (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide?
The canonical SMILES for (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide is Br.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;hydrobromide?
The InChIKey is DREOHRKHGMSIFU-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H13N3O4.BrH/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);1H/t5-;/m0./s1.
What are the key properties of (4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide?
(4S)-4-amino-5-[amino(prop-2-enoyl)amino]-5-oxopentanoic acid;hydrobromide has a molecular weight of 296.12 g/mol, XLogP of -0.83, 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;hydrobromide is sourced from PubChem (CID 175014333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).