4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C15H24N2O4 — CID 134329088

IUPAC4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H24N2O4/c1-4-12(18)17-15(2,3)14(21)16-9-10-5-7-11(8-6-10)13(19)20/h4,10-11H,1,5-9H2,2-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyUNQHSVUAFGBDPH-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.07
Rot. Bonds6

About 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 134329088) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID134329088
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H24N2O4/c1-4-12(18)17-15(2,3)14(21)16-9-10-5-7-11(8-6-10)13(19)20/h4,10-11H,1,5-9H2,2-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyUNQHSVUAFGBDPH-UHFFFAOYSA-N
XLogP1.07
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-4-[(L-leucylamino)methyl]cyclohexanecarboxylic acid
CID 1785277
4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 1785521
4-[[[(2S)-2-aminopropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 13041017
4-[(Prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 18757083
4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 40742950
6-[[2-Cyclohexyl-2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 57241054
4-[[[2-(Ethylamino)-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70452430
7-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]heptanoic acid
CID 134329081
6-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
CID 134329087
Sodium 4-[[[2-methyl-2-(prop-2-enylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 141753032
Sodium 7-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]heptanoate
CID 141753039
Sodium 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 141753043

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 134329088) is 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid is C=CC(=O)NC(C)(C)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UNQHSVUAFGBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-12(18)17-15(2,3)14(21)16-9-10-5-7-11(8-6-10)13(19)20/h4,10-11H,1,5-9H2,2-3H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134329088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).