(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate

C15H21N2O3- — CID 6956369

IUPAC(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate
SMILESCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1
InChIInChI=1S/C15H22N2O3/c1-4-11-5-7-12(8-6-11)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1
InChIKeyZVNMGOOFLYLHFC-ZDUSSCGKSA-M
MW277.34 g/mol
LogP1.54
Rot. Bonds6

About (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate

(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 6956369) has the molecular formula C15H21N2O3- and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate
PubChem CID6956369
Molecular FormulaC15H21N2O3-
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate
SMILESCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1
InChIInChI=1S/C15H22N2O3/c1-4-11-5-7-12(8-6-11)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1
InChIKeyZVNMGOOFLYLHFC-ZDUSSCGKSA-M
XLogP1.54
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
2-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 4026936
3-[(4-ethylphenyl)carbamoylamino]butanoic acid
CID 61190715
ethane;N-(4-ethylphenyl)-4-methyl-2-(methylamino)pentanamide;molecular hydrogen
CID 142243925
1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea
CID 58617927
(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
4-ethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38175728
2-[(4-ethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61189704
1-(1-cyclopropylethyl)-3-(4-ethylphenyl)urea
CID 47133172
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956422
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate (CID 6956369) is (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate is CCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is ZVNMGOOFLYLHFC-ZDUSSCGKSA-M. The full InChI is InChI=1S/C15H22N2O3/c1-4-11-5-7-12(8-6-11)16-15(20)17-13(14(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate?
(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 277.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 6956369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).