(2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid

C9H16N2O3 — CID 87982999

IUPAC(2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C=CCN)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-6(2)8(9(13)14)11-7(12)4-3-5-10/h3-4,6,8H,5,10H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyOQISFQMQTOADAL-QMMMGPOBSA-N
MW200.24 g/mol
LogP-0.27
Rot. Bonds5

About (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid

(2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid (PubChem CID 87982999) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid
PubChem CID87982999
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C=CCN)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-6(2)8(9(13)14)11-7(12)4-3-5-10/h3-4,6,8H,5,10H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyOQISFQMQTOADAL-QMMMGPOBSA-N
XLogP-0.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid (CID 87982999) is (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C=CCN)C(=O)O.
What is the InChIKey of (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid?
The InChIKey is OQISFQMQTOADAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6(2)8(9(13)14)11-7(12)4-3-5-10/h3-4,6,8H,5,10H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid?
(2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminobut-2-enoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 87982999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).