(2S)-2-(but-3-enoylamino)-3-methylbutanoic acid

C9H15NO3 — CID 62678159

IUPAC(2S)-2-(but-3-enoylamino)-3-methylbutanoic acid
SMILESC=CCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h4,6,8H,1,5H2,2-3H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyFAQGHUNFPWXSDS-QMMMGPOBSA-N
MW185.22 g/mol
LogP0.79
Rot. Bonds5

About (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid

(2S)-2-(but-3-enoylamino)-3-methylbutanoic acid (PubChem CID 62678159) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-3-enoylamino)-3-methylbutanoic acid
PubChem CID62678159
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S)-2-(but-3-enoylamino)-3-methylbutanoic acid
SMILESC=CCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h4,6,8H,1,5H2,2-3H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyFAQGHUNFPWXSDS-QMMMGPOBSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid (CID 62678159) is (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid is C=CCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid?
The InChIKey is FAQGHUNFPWXSDS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h4,6,8H,1,5H2,2-3H3,(H,10,11)(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid?
(2S)-2-(but-3-enoylamino)-3-methylbutanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-3-enoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 62678159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).