(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid

C14H25N3O4 — CID 63718119

IUPAC(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCCC1CCC(N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-3-9-4-6-10(7-5-9)17(2)14(21)16-11(13(19)20)8-12(15)18/h9-11H,3-8H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)/t9?,10?,11-/m0/s1
InChIKeyNVFBPCCGLCXODT-ILDUYXDCSA-N
MW299.37 g/mol
LogP0.93
Rot. Bonds6

About (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 63718119) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID63718119
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCCC1CCC(N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIInChI=1S/C14H25N3O4/c1-3-9-4-6-10(7-5-9)17(2)14(21)16-11(13(19)20)8-12(15)18/h9-11H,3-8H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)/t9?,10?,11-/m0/s1
InChIKeyNVFBPCCGLCXODT-ILDUYXDCSA-N
XLogP0.93
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80756492
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826727
4-amino-2-[[cyclopropyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61194306
(2R)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005659
(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63955055
(2S)-4-amino-2-[[butyl(cyclopropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717551
(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61449453
(2R)-4-amino-2-[[butyl(cyclopropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005491
(2R)-4-amino-2-[[cyclopentyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826230
(2S)-4-amino-2-[[cyclopropylmethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717362
(2R)-4-amino-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107827597
(2S)-5-amino-2-[[cyclopentyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61195271

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 63718119) is (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid is CCC1CCC(N(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1.
What is the InChIKey of (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is NVFBPCCGLCXODT-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-9-4-6-10(7-5-9)17(2)14(21)16-11(13(19)20)8-12(15)18/h9-11H,3-8H2,1-2H3,(H2,15,18)(H,16,21)(H,19,20)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63718119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).