(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid

C10H17NO3 — CID 61156217

IUPAC(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid
SMILESCC=CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-9(12)11-8(10(13)14)6-7(2)3/h4-5,7-8H,6H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyWIWPULDJBDQLCJ-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds5

About (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid

(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid (PubChem CID 61156217) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid
PubChem CID61156217
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid
SMILESCC=CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-9(12)11-8(10(13)14)6-7(2)3/h4-5,7-8H,6H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyWIWPULDJBDQLCJ-QMMMGPOBSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid (CID 61156217) is (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid is CC=CC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid?
The InChIKey is WIWPULDJBDQLCJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-9(12)11-8(10(13)14)6-7(2)3/h4-5,7-8H,6H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid?
(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-2-enoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 61156217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).