(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid

C18H19NO4S — CID 25491475

IUPAC(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12(20)15(18(22)23)19-17(21)16(13-8-4-2-5-9-13)24-14-10-6-3-7-11-14/h2-12,15-16,20H,1H3,(H,19,21)(H,22,23)/t12-,15-,16-/m0/s1
InChIKeyDDAOPVLYHVGTPJ-RCBQFDQVSA-N
MW345.42 g/mol
LogP2.47
Rot. Bonds7

About (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid

(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid (PubChem CID 25491475) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid
PubChem CID25491475
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid
SMILESC[C@H](O)[C@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12(20)15(18(22)23)19-17(21)16(13-8-4-2-5-9-13)24-14-10-6-3-7-11-14/h2-12,15-16,20H,1H3,(H,19,21)(H,22,23)/t12-,15-,16-/m0/s1
InChIKeyDDAOPVLYHVGTPJ-RCBQFDQVSA-N
XLogP2.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid (CID 25491475) is (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid is C[C@H](O)[C@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid?
The InChIKey is DDAOPVLYHVGTPJ-RCBQFDQVSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12(20)15(18(22)23)19-17(21)16(13-8-4-2-5-9-13)24-14-10-6-3-7-11-14/h2-12,15-16,20H,1H3,(H,19,21)(H,22,23)/t12-,15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid?
(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 25491475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).