(2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid

C18H20N2O4S — CID 7524063

IUPAC(2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-25-12-11-16(17(21)22)20-18(23)19-13-7-9-15(10-8-13)24-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyGASPUQRCRGKXBK-INIZCTEOSA-N
MW360.44 g/mol
LogP3.81
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 7524063) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid
PubChem CID7524063
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-25-12-11-16(17(21)22)20-18(23)19-13-7-9-15(10-8-13)24-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyGASPUQRCRGKXBK-INIZCTEOSA-N
XLogP3.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid (CID 7524063) is (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid is CSCC[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is GASPUQRCRGKXBK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-25-12-11-16(17(21)22)20-18(23)19-13-7-9-15(10-8-13)24-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 360.44 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 7524063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).