3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid

C12H18N2O3 — CID 87850180

IUPAC3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
SMILESN#CCNC(=O)C(CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H18N2O3/c13-6-7-14-11(15)10(12(16)17)8-9-4-2-1-3-5-9/h9-10H,1-5,7-8H2,(H,14,15)(H,16,17)
InChIKeyXPKRDHFANPFLEY-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.30
Rot. Bonds5

About 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid

3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid (PubChem CID 87850180) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
PubChem CID87850180
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
SMILESN#CCNC(=O)C(CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H18N2O3/c13-6-7-14-11(15)10(12(16)17)8-9-4-2-1-3-5-9/h9-10H,1-5,7-8H2,(H,14,15)(H,16,17)
InChIKeyXPKRDHFANPFLEY-UHFFFAOYSA-N
XLogP1.30
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870
[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 57451908
N-(cyanomethyl)-2-(cyclohexylmethyl)-3-(2,3-dihydro-1H-indol-3-yl)-3-oxopropanamide
CID 87874213
N-(cyanomethyl)-2-(cyclohexylmethyl)-N'-(3-phenoxyphenyl)propanediamide
CID 10272647
(2R)-N-(cyanomethyl)-3-cyclohexyl-2-[(2-ethoxyacetyl)amino]propanamide
CID 87848952
[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid
CID 57318228
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
N-(cyanomethyl)-2-cyclopentylacetamide
CID 60896119
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
CID 18421708

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid?
The IUPAC name of 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid (CID 87850180) is 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid is N#CCNC(=O)C(CC1CCCCC1)C(=O)O.
What is the InChIKey of 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid?
The InChIKey is XPKRDHFANPFLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c13-6-7-14-11(15)10(12(16)17)8-9-4-2-1-3-5-9/h9-10H,1-5,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid?
3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid is sourced from PubChem (CID 87850180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).