(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid

C11H13NO3S — CID 61131667

IUPAC(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyGGQHBMGKIUWBHB-QMMMGPOBSA-N
MW239.30 g/mol
LogP1.37
Rot. Bonds5

About (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid

(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid (PubChem CID 61131667) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
PubChem CID61131667
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyGGQHBMGKIUWBHB-QMMMGPOBSA-N
XLogP1.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid (CID 61131667) is (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid is C[C@H](NC(=O)CSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
The InChIKey is GGQHBMGKIUWBHB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid?
(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 61131667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).