(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid

C12H15NO3S — CID 92918863

IUPAC(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-9(12(15)16)13-11(14)7-8-17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyPQMOPQDQANZZMM-VIFPVBQESA-N
MW253.32 g/mol
LogP1.76
Rot. Bonds6

About (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid

(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid (PubChem CID 92918863) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
PubChem CID92918863
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-9(12(15)16)13-11(14)7-8-17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyPQMOPQDQANZZMM-VIFPVBQESA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid (CID 92918863) is (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid is C[C@H](NC(=O)CCSc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
The InChIKey is PQMOPQDQANZZMM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(12(15)16)13-11(14)7-8-17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid?
(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 92918863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).