(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid

C17H17NO4S — CID 2733947

IUPAC(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid
SMILESO=C(N[C@@H](CSc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyISBOGFMUFMJWEP-HNNXBMFYSA-N
MW331.39 g/mol
LogP3.16
Rot. Bonds7

About (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid

(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid (PubChem CID 2733947) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid
PubChem CID2733947
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid
SMILESO=C(N[C@@H](CSc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyISBOGFMUFMJWEP-HNNXBMFYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid (CID 2733947) is (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid is O=C(N[C@@H](CSc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid?
The InChIKey is ISBOGFMUFMJWEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-16(20)15(12-23-14-9-5-2-6-10-14)18-17(21)22-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1.
What are the key properties of (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid?
(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 2733947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).