(2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid

C9H15NO3 — CID 162719603

IUPAC(2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid
SMILESC=CC(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(11)10(4)8(6(2)3)9(12)13/h5-6,8H,1H2,2-4H3,(H,12,13)/t8-/m0/s1
InChIKeyQHIRKFUZUPFRCC-QMMMGPOBSA-N
MW185.22 g/mol
LogP0.74
Rot. Bonds4

About (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid

(2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid (PubChem CID 162719603) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid
PubChem CID162719603
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid
SMILESC=CC(=O)N(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(11)10(4)8(6(2)3)9(12)13/h5-6,8H,1H2,2-4H3,(H,12,13)/t8-/m0/s1
InChIKeyQHIRKFUZUPFRCC-QMMMGPOBSA-N
XLogP0.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid (CID 162719603) is (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid is C=CC(=O)N(C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid?
The InChIKey is QHIRKFUZUPFRCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-7(11)10(4)8(6(2)3)9(12)13/h5-6,8H,1H2,2-4H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid?
(2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl(prop-2-enoyl)amino]butanoic acid is sourced from PubChem (CID 162719603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).