3-methyl-2-(prop-2-enoylamino)butanoic acid

C8H13NO3 — CID 3320462

IUPAC3-methyl-2-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyUHWCAAMSQLMQKV-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds4

About 3-methyl-2-(prop-2-enoylamino)butanoic acid

3-methyl-2-(prop-2-enoylamino)butanoic acid (PubChem CID 3320462) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-methyl-2-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(prop-2-enoylamino)butanoic acid
PubChem CID3320462
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-methyl-2-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyUHWCAAMSQLMQKV-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
CID 131878927
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
N-(2,2,4-trimethylpentan-3-yl)prop-2-enamide
CID 23505015
3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)butanoic acid
CID 58271511
(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
CID 139812822
3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79279619
(2R)-3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278244
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(prop-2-enoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(prop-2-enoylamino)butanoic acid (CID 3320462) is 3-methyl-2-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(prop-2-enoylamino)butanoic acid is C=CC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(prop-2-enoylamino)butanoic acid?
The InChIKey is UHWCAAMSQLMQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-2-(prop-2-enoylamino)butanoic acid?
3-methyl-2-(prop-2-enoylamino)butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 3320462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).