(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid

C19H21NO4S — CID 91872587

IUPAC(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@H](SCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO4S/c1-14(25-13-16-10-6-3-7-11-16)17(18(21)22)20-19(23)24-12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m1/s1
InChIKeyBLSSMTXDZLQMBW-RHSMWYFYSA-N
MW359.45 g/mol
LogP3.69
Rot. Bonds8

About (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid

(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 91872587) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID91872587
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@H](SCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO4S/c1-14(25-13-16-10-6-3-7-11-16)17(18(21)22)20-19(23)24-12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m1/s1
InChIKeyBLSSMTXDZLQMBW-RHSMWYFYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid
CID 91872589
(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,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid (CID 91872587) is (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid is C[C@@H](SCc1ccccc1)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is BLSSMTXDZLQMBW-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14(25-13-16-10-6-3-7-11-16)17(18(21)22)20-19(23)24-12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17-/m1/s1.
What are the key properties of (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 91872587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).