(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid

C9H13NO5 — CID 11593729

IUPAC(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)/C=C\C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO5/c1-5(2)8(9(14)15)10-6(11)3-4-7(12)13/h3-5,8H,1-2H3,(H,10,11)(H,12,13)(H,14,15)/b4-3-/t8-/m0/s1
InChIKeyIRIXWMDASFHWHD-VEMNSZJBSA-N
MW215.20 g/mol
LogP-0.15
Rot. Bonds5

About (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 11593729) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID11593729
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)/C=C\C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO5/c1-5(2)8(9(14)15)10-6(11)3-4-7(12)13/h3-5,8H,1-2H3,(H,10,11)(H,12,13)(H,14,15)/b4-3-/t8-/m0/s1
InChIKeyIRIXWMDASFHWHD-VEMNSZJBSA-N
XLogP-0.15
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid 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 (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid (CID 11593729) is (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)/C=C\C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is IRIXWMDASFHWHD-VEMNSZJBSA-N. The full InChI is InChI=1S/C9H13NO5/c1-5(2)8(9(14)15)10-6(11)3-4-7(12)13/h3-5,8H,1-2H3,(H,10,11)(H,12,13)(H,14,15)/b4-3-/t8-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11593729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).