2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid

C12H21NO3 — CID 129181177

IUPAC2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(C)(C)CC(C)(CC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-6-9(14)13-11(3,4)8-12(5,7-2)10(15)16/h6H,1,7-8H2,2-5H3,(H,13,14)(H,15,16)
InChIKeyZFNXFXUWISGIOT-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds6

About 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid

2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid (PubChem CID 129181177) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid
PubChem CID129181177
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid
SMILESC=CC(=O)NC(C)(C)CC(C)(CC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-6-9(14)13-11(3,4)8-12(5,7-2)10(15)16/h6H,1,7-8H2,2-5H3,(H,13,14)(H,15,16)
InChIKeyZFNXFXUWISGIOT-UHFFFAOYSA-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

3,3-Dimethyl-4-(prop-2-enoylamino)hexanoic acid
CID 13879818
4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
4-Methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
CID 87770345
2-[2-(Prop-2-enoylamino)ethyl]pentanoic acid
CID 87771270
4-(2-Carboxyethyl)-4-(prop-2-enoylamino)heptanedioic acid
CID 101788288
2,2,4-Trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 118000198
2,2,4-Trimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 130312877
3-Methyl-3-(prop-2-enoylamino)hexanoic acid
CID 150683608
4-(Hexa-2,4-dienoylamino)-4-methylpentanoic acid
CID 76931808
4-(But-2-enoylamino)-4-methylpentanoic acid
CID 76931886

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid?
The IUPAC name of 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid (CID 129181177) is 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid?
The canonical SMILES for 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid is C=CC(=O)NC(C)(C)CC(C)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid?
The InChIKey is ZFNXFXUWISGIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-9(14)13-11(3,4)8-12(5,7-2)10(15)16/h6H,1,7-8H2,2-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid?
2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)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 2-ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 129181177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).