(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

C14H19NO3S — CID 10379000

IUPAC(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10(2)14(17)18/h3-7,9-10,12,19H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,12+/m0/s1
InChIKeyABBSOQIXYPZCKO-JBLDHEPKSA-N
MW281.38 g/mol
LogP1.93
Rot. Bonds6

About (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (PubChem CID 10379000) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
PubChem CID10379000
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10(2)14(17)18/h3-7,9-10,12,19H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,12+/m0/s1
InChIKeyABBSOQIXYPZCKO-JBLDHEPKSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (CID 10379000) is (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The InChIKey is ABBSOQIXYPZCKO-JBLDHEPKSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10(2)14(17)18/h3-7,9-10,12,19H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-,12+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
(2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 10379000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).