2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid

C12H21NO3 — CID 43618652

IUPAC2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
SMILESCC/C=C(\C)C(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-7-9(3)10(14)13-12(4,8-6-2)11(15)16/h7H,5-6,8H2,1-4H3,(H,13,14)(H,15,16)/b9-7+
InChIKeyQPHKMHDWCYZVGC-VQHVLOKHSA-N
MW227.30 g/mol
LogP2.10
Rot. Bonds6

About 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid

2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid (PubChem CID 43618652) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
PubChem CID43618652
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
SMILESCC/C=C(\C)C(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-7-9(3)10(14)13-12(4,8-6-2)11(15)16/h7H,5-6,8H2,1-4H3,(H,13,14)(H,15,16)/b9-7+
InChIKeyQPHKMHDWCYZVGC-VQHVLOKHSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.10
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

1-Acetamidocyclopent-2-ene-1-carboxylic acid
CID 23496770
2,4-Dimethyl-2-(prop-2-enoylamino)pentanoic acid
CID 54150013
2-(2,2-dimethyl-5-oxo-1H-pyrrol-3-yl)acetic acid
CID 68295456
(1S)-1-acetamidocyclopent-2-ene-1-carboxylic acid
CID 69913645
1-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]cyclopropane-1-carboxylic acid
CID 89834053
2-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]-4-methylpentanoic acid
CID 89834080
1-[[(E)-3-methylpent-2-enoyl]amino]cyclopropane-1-carboxylic acid
CID 89976483
1-[[(E)-3-methylhex-2-enoyl]amino]cyclopropane-1-carboxylic acid
CID 89976493
2-(Cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid
CID 90320449
(2S)-2-[[(E)-hept-2-enoyl]amino]-4-methylpentanoic acid
CID 118917412
1-(3,7-Dimethylocta-2,6-dienoylamino)cyclopropane-1-carboxylic acid
CID 123195454
2-(3,7-Dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid
CID 123369873

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid (CID 43618652) is 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid is CC/C=C(\C)C(=O)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
The InChIKey is QPHKMHDWCYZVGC-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-7-9(3)10(14)13-12(4,8-6-2)11(15)16/h7H,5-6,8H2,1-4H3,(H,13,14)(H,15,16)/b9-7+.
What are the key properties of 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43618652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).