(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

C14H19ClN2O3S — CID 104909990

IUPAC(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N(C)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClN2O3S/c1-17(9-10-4-3-5-11(15)8-10)14(20)16-12(13(18)19)6-7-21-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyLIPGBNTUQBTTGF-GFCCVEGCSA-N
MW330.84 g/mol
LogP2.69
Rot. Bonds7

About (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104909990) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104909990
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N(C)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClN2O3S/c1-17(9-10-4-3-5-11(15)8-10)14(20)16-12(13(18)19)6-7-21-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,18,19)/t12-/m1/s1
InChIKeyLIPGBNTUQBTTGF-GFCCVEGCSA-N
XLogP2.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826598
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61422523
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909999
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61417413
(2R)-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909907
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126434923
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 104909990) is (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N(C)Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LIPGBNTUQBTTGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-17(9-10-4-3-5-11(15)8-10)14(20)16-12(13(18)19)6-7-21-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,16,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 330.84 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).