2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid

C10H17NO3 — CID 115731134

IUPAC2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/C(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-7(9(13)14)11-8(12)5-6-10(2,3)4/h5-7H,1-4H3,(H,11,12)(H,13,14)/b6-5+
InChIKeyVLXQIFAXXYXZGV-AATRIKPKSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds3

About 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid

2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid (PubChem CID 115731134) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
PubChem CID115731134
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/C(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-7(9(13)14)11-8(12)5-6-10(2,3)4/h5-7H,1-4H3,(H,11,12)(H,13,14)/b6-5+
InChIKeyVLXQIFAXXYXZGV-AATRIKPKSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.18
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-(3-fluoroprop-2-enoylamino)propanoic acid
CID 54215539
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 139669849
(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid
CID 139775909
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoic acid
CID 54118919
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
methyl N-(4,4-dimethylpent-2-enoyl)sulfamate
CID 141218245
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanoic acid
CID 11063423
2-(ethenylcarbamoylamino)propanoic acid
CID 108909097
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid (CID 115731134) is 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid is CC(NC(=O)/C=C/C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid?
The InChIKey is VLXQIFAXXYXZGV-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(9(13)14)11-8(12)5-6-10(2,3)4/h5-7H,1-4H3,(H,11,12)(H,13,14)/b6-5+.
What are the key properties of 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid?
2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 115731134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).