(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid

C10H17NO3 — CID 107564530

IUPAC(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-8(10(13)14)11-9(12)6-7(2)3/h6,8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyAHVYQRYRHJHCJQ-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

About (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid

(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid (PubChem CID 107564530) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid
PubChem CID107564530
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-8(10(13)14)11-9(12)6-7(2)3/h6,8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyAHVYQRYRHJHCJQ-QMMMGPOBSA-N
XLogP1.32
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 ≤ 51.32
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

4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid
CID 61243633
2-(3-methylbut-2-enoylamino)pentanedioic acid
CID 60832486
2-(prop-2-enoylamino)pentanoic acid
CID 18798141
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
(2R)-2-(2-methylpent-2-enoylamino)pentanoic acid
CID 107562969
butane;2-(hydroxyamino)pentanoic acid
CID 90041467
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
(2R)-2-[(2-acetamidoacetyl)amino]pentanoic acid
CID 107562837
2-[(2,3,4,5,6-pentamethylbenzoyl)amino]pentanoic acid
CID 43630457
(2R)-2-(methylamino)pentanoic acid
CID 15677248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid (CID 107564530) is (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid is CCC[C@H](NC(=O)C=C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid?
The InChIKey is AHVYQRYRHJHCJQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-8(10(13)14)11-9(12)6-7(2)3/h6,8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid?
(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbut-2-enoylamino)pentanoic acid is sourced from PubChem (CID 107564530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).