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

C12H21NO3 — CID 24703550

IUPAC4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
SMILESCC/C=C(\C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-6-9(4)11(14)13-10(12(15)16)7-8(2)3/h6,8,10H,5,7H2,1-4H3,(H,13,14)(H,15,16)/b9-6+
InChIKeyOLLUNSQNTDKITK-RMKNXTFCSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds6

About 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid

4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid (PubChem CID 24703550) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
PubChem CID24703550
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid
SMILESCC/C=C(\C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-6-9(4)11(14)13-10(12(15)16)7-8(2)3/h6,8,10H,5,7H2,1-4H3,(H,13,14)(H,15,16)/b9-6+
InChIKeyOLLUNSQNTDKITK-RMKNXTFCSA-N
XLogP1.96
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 ≤ 51.96
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-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-4-methyl-2-[(3-methyl-2-oxobutanoyl)amino]pentanoic acid
CID 14884359
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
2-(2,3-dimethylpentanoylamino)-4-methylpentanoic acid
CID 20766230
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356
(2R)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
CID 53318776
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722
2-[(3-methoxy-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119188229
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid (CID 24703550) is 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid is CC/C=C(\C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
The InChIKey is OLLUNSQNTDKITK-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-9(4)11(14)13-10(12(15)16)7-8(2)3/h6,8,10H,5,7H2,1-4H3,(H,13,14)(H,15,16)/b9-6+.
What are the key properties of 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid?
4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(E)-2-methylpent-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 24703550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).