2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C15H22N2O3S — CID 61182358

IUPAC2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCc1cccc(C)c1NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-11-7-5-6-10(2)13(11)17-15(20)16-12(14(18)19)8-9-21-3/h5-7,12H,4,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKJFBPLKMADBOBL-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.89
Rot. Bonds7

About 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61182358) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61182358
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCc1cccc(C)c1NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-11-7-5-6-10(2)13(11)17-15(20)16-12(14(18)19)8-9-21-3/h5-7,12H,4,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKJFBPLKMADBOBL-UHFFFAOYSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
(2R)-2-(benzenesulfonamido)-N-(2-ethyl-6-methylphenyl)-4-methylsulfanylbutanamide
CID 8761233
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61182358) is 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CCc1cccc(C)c1NC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is KJFBPLKMADBOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-11-7-5-6-10(2)13(11)17-15(20)16-12(14(18)19)8-9-21-3/h5-7,12H,4,8-9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61182358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).