(2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H15BrN2O3S — CID 2001649

IUPAC(2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeySDSJJHMDWRUECH-JTQLQIEISA-N
MW347.23 g/mol
LogP2.78
Rot. Bonds6

About (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 2001649) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID2001649
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
InChIKeySDSJJHMDWRUECH-JTQLQIEISA-N
XLogP2.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-[3-(3-Bromo-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 1844494
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-butyric acid
CID 943768
(2R)-2-acetamido-3-[(4-bromophenyl)carbamoylsulfanyl]propanoic acid
CID 53321315
(S)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid methyl ester
CID 939623
(R)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid
CID 5424153
(2S)-2-({[(4-bromo-2-fluorophenyl)amino]carbonyl}amino)-3-methylbutanoic acid
CID 61182966
(S)-2-[3-(3-Bromo-phenyl)-ureido]-4-methyl-pentanoic acid
CID 947595
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126520434
(2S,3S)-2-({[(4-bromophenyl)amino]carbonyl}amino)-3-methylpentanoic acid
CID 61190488
(2S)-2-({[(4-bromophenyl)amino]carbonyl}amino)-3-methylbutanoic acid
CID 61190490
{[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-(methylsulfanyl)butanoyl]amino} acetic acid
CID 71525377
(2S)-2-{[(4-bromophenyl)carbamoyl]amino} pentanoic acid
CID 71569491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 2001649) is (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SDSJJHMDWRUECH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 347.23 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2001649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).