(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid

C18H19NO4S — CID 91872589

IUPAC(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid
SMILESC[C@@H](Sc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-13(24-15-10-6-3-7-11-15)16(17(20)21)19-18(22)23-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,19,22)(H,20,21)/t13-,16-/m1/s1
InChIKeyNJRXLQNMKCMJEI-CZUORRHYSA-N
MW345.42 g/mol
LogP3.55
Rot. Bonds7

About (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid

(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid (PubChem CID 91872589) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid
PubChem CID91872589
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid
SMILESC[C@@H](Sc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO4S/c1-13(24-15-10-6-3-7-11-15)16(17(20)21)19-18(22)23-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,19,22)(H,20,21)/t13-,16-/m1/s1
InChIKeyNJRXLQNMKCMJEI-CZUORRHYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid?
The IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid (CID 91872589) is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid?
The canonical SMILES for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid is C[C@@H](Sc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid?
The InChIKey is NJRXLQNMKCMJEI-CZUORRHYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13(24-15-10-6-3-7-11-15)16(17(20)21)19-18(22)23-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,19,22)(H,20,21)/t13-,16-/m1/s1.
What are the key properties of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid?
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid has a molecular weight of 345.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid is sourced from PubChem (CID 91872589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).