2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid

C12H21NO3 — CID 91144503

IUPAC2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid
SMILESC=C(C)C(=O)N(C)CCC(CCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-6-10(12(15)16)7-8-13(4)11(14)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,15,16)
InChIKeyHDTRWXSQKLNKGW-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.91
Rot. Bonds7

About 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid

2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid (PubChem CID 91144503) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid
PubChem CID91144503
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid
SMILESC=C(C)C(=O)N(C)CCC(CCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-6-10(12(15)16)7-8-13(4)11(14)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,15,16)
InChIKeyHDTRWXSQKLNKGW-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methylprop-2-enoyl)piperidine-4-carboxylic acid
CID 20205157
3-[(3-Methyl-2,5-dioxopyrrol-1-yl)methyl]pentanoic acid
CID 81065457
2-[2-(2-Methylprop-2-enoylamino)ethyl]pentanoic acid
CID 87771062
2-[2-(Prop-2-enoylamino)ethyl]pentanoic acid
CID 87771270
2-[2-[Methyl(prop-2-enoyl)amino]ethyl]pentanoic acid
CID 90796720
2-Ethyl-5-[methyl(2-methylprop-2-enoyl)amino]pentanoic acid
CID 90985435
4-Methyl-4-[methyl(2-methylprop-2-enoyl)amino]pentanoic acid
CID 91078012
2-Methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid
CID 91091537
2-Methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid
CID 91152299
2-Ethyl-5-[methyl(prop-2-enoyl)amino]pentanoic acid
CID 91175474
2-[[Methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid
CID 91186254
2-Methyl-6-[methyl(prop-2-enoyl)amino]hexanoic acid
CID 91274982

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid?
The IUPAC name of 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid (CID 91144503) is 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid is C=C(C)C(=O)N(C)CCC(CCC)C(=O)O.
What is the InChIKey of 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid?
The InChIKey is HDTRWXSQKLNKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-10(12(15)16)7-8-13(4)11(14)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,15,16).
What are the key properties of 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid?
2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid is sourced from PubChem (CID 91144503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).