(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid

C11H14N2O4S — CID 107642413

IUPAC(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCSc1ccccc1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H14N2O4S/c1-18-9-5-3-2-4-7(9)12-11(17)13-8(6-14)10(15)16/h2-5,8,14H,6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyBPIGDOOFDPNFJB-QMMMGPOBSA-N
MW270.31 g/mol
LogP0.98
Rot. Bonds5

About (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid (PubChem CID 107642413) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
PubChem CID107642413
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCSc1ccccc1NC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C11H14N2O4S/c1-18-9-5-3-2-4-7(9)12-11(17)13-8(6-14)10(15)16/h2-5,8,14H,6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyBPIGDOOFDPNFJB-QMMMGPOBSA-N
XLogP0.98
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
1-(2-methylsulfanylphenyl)-3-propan-2-ylurea
CID 23548353
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
(2R)-3-hydroxy-2-[(2-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 80755851
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
CID 58607472
1-(2-methylsulfanylphenyl)-3-phenylurea
CID 966909
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
CID 111925837
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid (CID 107642413) is (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid is CSc1ccccc1NC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The InChIKey is BPIGDOOFDPNFJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18-9-5-3-2-4-7(9)12-11(17)13-8(6-14)10(15)16/h2-5,8,14H,6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).