2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid

C10H17NO3 — CID 24699814

IUPAC2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
SMILESC/C=C/C(=O)NC(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)/b5-4+
InChIKeyWIWPULDJBDQLCJ-SNAWJCMRSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds5

About 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid

2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 24699814) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID24699814
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
SMILESC/C=C/C(=O)NC(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)/b5-4+
InChIKeyWIWPULDJBDQLCJ-SNAWJCMRSA-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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Related Compounds

2-(but-2-enoylamino)-3-sulfanylpropanoic acid
CID 175605206
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
CID 175400234
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
2-(2-formamidopropanoylamino)-4-methylpentanoic acid
CID 131864242
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2S)-4-methyl-2-(2-methylsulfanylpropanoylamino)pentanoic acid
CID 119361586

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid (CID 24699814) is 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid is C/C=C/C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is WIWPULDJBDQLCJ-SNAWJCMRSA-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)/b5-4+.
What are the key properties of 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(E)-but-2-enoyl]amino]-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 2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24699814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).