(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

C14H19NO4S — CID 104964864

IUPAC(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1ccc(CSCC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C14H19NO4S/c1-9-3-5-11(6-4-9)7-20-8-12(17)15-13(10(2)16)14(18)19/h3-6,10,13,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyKLFLECBVNFGRNW-MFKMUULPSA-N
MW297.38 g/mol
LogP1.18
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 104964864) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID104964864
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1ccc(CSCC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
InChIInChI=1S/C14H19NO4S/c1-9-3-5-11(6-4-9)7-20-8-12(17)15-13(10(2)16)14(18)19/h3-6,10,13,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyKLFLECBVNFGRNW-MFKMUULPSA-N
XLogP1.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65215453
2-[(4-methylphenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94016651
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
CID 113415799

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (CID 104964864) is (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is Cc1ccc(CSCC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is KLFLECBVNFGRNW-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-3-5-11(6-4-9)7-20-8-12(17)15-13(10(2)16)14(18)19/h3-6,10,13,16H,7-8H2,1-2H3,(H,15,17)(H,18,19)/t10-,13+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 104964864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).