4-(2,4-dimethylpent-4-enoylamino)pentanoic acid

C12H21NO3 — CID 120689381

IUPAC4-(2,4-dimethylpent-4-enoylamino)pentanoic acid
SMILESC=C(C)CC(C)C(=O)NC(C)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)7-9(3)12(16)13-10(4)5-6-11(14)15/h9-10H,1,5-7H2,2-4H3,(H,13,16)(H,14,15)
InChIKeyCHMFXRGKCKYQKO-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds7

About 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid

4-(2,4-dimethylpent-4-enoylamino)pentanoic acid (PubChem CID 120689381) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylpent-4-enoylamino)pentanoic acid
PubChem CID120689381
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(2,4-dimethylpent-4-enoylamino)pentanoic acid
SMILESC=C(C)CC(C)C(=O)NC(C)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)7-9(3)12(16)13-10(4)5-6-11(14)15/h9-10H,1,5-7H2,2-4H3,(H,13,16)(H,14,15)
InChIKeyCHMFXRGKCKYQKO-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethylpent-4-enoylamino)butanoic acid
CID 120684446
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
4-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120689729
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120684429
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
CID 58379239
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
2-(2,4-dimethylpent-4-enoylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120689194
3,6-dimethylhept-6-enoic acid
CID 114477602
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
CID 170261624
6-methyl-3-prop-1-en-2-ylhept-6-enoic acid
CID 175242671

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid?
The IUPAC name of 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid (CID 120689381) is 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid.
What is the SMILES notation for 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid?
The canonical SMILES for 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid is C=C(C)CC(C)C(=O)NC(C)CCC(=O)O.
What is the InChIKey of 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid?
The InChIKey is CHMFXRGKCKYQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)7-9(3)12(16)13-10(4)5-6-11(14)15/h9-10H,1,5-7H2,2-4H3,(H,13,16)(H,14,15).
What are the key properties of 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid?
4-(2,4-dimethylpent-4-enoylamino)pentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpent-4-enoylamino)pentanoic acid is sourced from PubChem (CID 120689381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).