4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid

C11H19NO3 — CID 62041313

IUPAC4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCC(C)=CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H19NO3/c1-8(2)7-9(13)12-11(3,4)6-5-10(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyNZMKZNOQOFNNJC-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds5

About 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid

4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid (PubChem CID 62041313) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid
PubChem CID62041313
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid
SMILESCC(C)=CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C11H19NO3/c1-8(2)7-9(13)12-11(3,4)6-5-10(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyNZMKZNOQOFNNJC-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
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

Methyl 4-methyl-4-(2-methylprop-2-enoylamino)pentanoate
CID 23181795
4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
2-(2,2-dimethyl-5-oxo-1H-pyrrol-3-yl)acetic acid
CID 68295456
4-Methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
CID 87770345
2,2,4-Trimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 130312877
2-Cyclopropyl-2-(3-methylbut-2-enoylamino)propanoic acid
CID 43162975
2-Methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 43618492
2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid
CID 43618661
4-methyl-4-[[(Z)-2-methylpent-2-enoyl]amino]pentanoic acid
CID 62043710
4-Methyl-4-(pent-4-enoylamino)pentanoic acid
CID 62679085
4-(But-3-enoylamino)-4-methylpentanoic acid
CID 62679086
4-(3-Methylbut-2-enoylamino)pentanoic acid
CID 64112989

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid (CID 62041313) is 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid is CC(C)=CC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid?
The InChIKey is NZMKZNOQOFNNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)7-9(13)12-11(3,4)6-5-10(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid?
4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methylbut-2-enoylamino)pentanoic acid is sourced from PubChem (CID 62041313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).