(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid

C13H17NO6S — CID 70045310

IUPAC(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-21(18,19)8-7-20-13(17)14-11(12(15)16)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKeySYRWOKWMUHJGDY-NSHDSACASA-N
MW315.35 g/mol
LogP0.45
Rot. Bonds7

About (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid

(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid (PubChem CID 70045310) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid
PubChem CID70045310
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-21(18,19)8-7-20-13(17)14-11(12(15)16)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKeySYRWOKWMUHJGDY-NSHDSACASA-N
XLogP0.45
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid (CID 70045310) is (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid is CS(=O)(=O)CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid?
The InChIKey is SYRWOKWMUHJGDY-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO6S/c1-21(18,19)8-7-20-13(17)14-11(12(15)16)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid?
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 70045310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).