(4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid

C8H12N2O4 — CID 25211338

IUPAC(4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C8H12N2O4/c1-2-6(11)10-8(14)5(9)3-4-7(12)13/h2,5H,1,3-4,9H2,(H,12,13)(H,10,11,14)/t5-/m0/s1
InChIKeyDSKFJYHAQCQEHW-YFKPBYRVSA-N
MW200.19 g/mol
LogP-0.99
Rot. Bonds5

About (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid

(4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid (PubChem CID 25211338) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid
PubChem CID25211338
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C8H12N2O4/c1-2-6(11)10-8(14)5(9)3-4-7(12)13/h2,5H,1,3-4,9H2,(H,12,13)(H,10,11,14)/t5-/m0/s1
InChIKeyDSKFJYHAQCQEHW-YFKPBYRVSA-N
XLogP-0.99
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid (CID 25211338) is (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid is C=CC(=O)NC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid?
The InChIKey is DSKFJYHAQCQEHW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-2-6(11)10-8(14)5(9)3-4-7(12)13/h2,5H,1,3-4,9H2,(H,12,13)(H,10,11,14)/t5-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid?
(4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid has a molecular weight of 200.19 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 25211338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).