(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate

C15H21N2O3- — CID 6956422

IUPAC(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
SMILESCc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])c1C
InChIInChI=1S/C15H22N2O3/c1-9(2)8-13(14(18)19)17-15(20)16-12-7-5-6-10(3)11(12)4/h5-7,9,13H,8H2,1-4H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1
InChIKeyLMZRCCNEHDUAGW-ZDUSSCGKSA-M
MW277.34 g/mol
LogP1.59
Rot. Bonds5

About (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate

(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 6956422) has the molecular formula C15H21N2O3- and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
PubChem CID6956422
Molecular FormulaC15H21N2O3-
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
SMILESCc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])c1C
InChIInChI=1S/C15H22N2O3/c1-9(2)8-13(14(18)19)17-15(20)16-12-7-5-6-10(3)11(12)4/h5-7,9,13H,8H2,1-4H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1
InChIKeyLMZRCCNEHDUAGW-ZDUSSCGKSA-M
XLogP1.59
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
methyl 4-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoate
CID 3806589
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 8714295
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
3-[(2,3-dimethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 113416485
(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956369
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
1-(2,3-dimethylphenyl)-3-[1-(4-methylphenyl)propan-2-yl]urea
CID 70615302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate (CID 6956422) is (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate is Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])c1C.
What is the InChIKey of (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is LMZRCCNEHDUAGW-ZDUSSCGKSA-M. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)8-13(14(18)19)17-15(20)16-12-7-5-6-10(3)11(12)4/h5-7,9,13H,8H2,1-4H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 277.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 6956422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).