(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C14H19N2O3S- — CID 2004394

IUPAC(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)Nc1cc(C)ccc1C)C(=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-9-4-5-10(2)12(8-9)16-14(19)15-11(13(17)18)6-7-20-3/h4-5,8,11H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1
InChIKeyHGULFCKIBBYICS-NSHDSACASA-M
MW295.38 g/mol
LogP1.30
Rot. Bonds6

About (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate

(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2004394) has the molecular formula C14H19N2O3S- and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2004394
Molecular FormulaC14H19N2O3S-
Molecular Weight295.38 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)Nc1cc(C)ccc1C)C(=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-9-4-5-10(2)12(8-9)16-14(19)15-11(13(17)18)6-7-20-3/h4-5,8,11H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1
InChIKeyHGULFCKIBBYICS-NSHDSACASA-M
XLogP1.30
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 7680245
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 942819
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate
CID 9157646

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2004394) is (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)Nc1cc(C)ccc1C)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is HGULFCKIBBYICS-NSHDSACASA-M. The full InChI is InChI=1S/C14H20N2O3S/c1-9-4-5-10(2)12(8-9)16-14(19)15-11(13(17)18)6-7-20-3/h4-5,8,11H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 295.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2004394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).