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

C14H19NO4S — CID 107834203

IUPAC(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1cccc(CSCC(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-10-3-2-4-11(7-10)8-20-9-13(17)15-6-5-12(16)14(18)19/h2-4,7,12,16H,5-6,8-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHYIMZLDYJNSGHN-LBPRGKRZSA-N
MW297.38 g/mol
LogP1.18
Rot. Bonds8

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

(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 107834203) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID107834203
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1cccc(CSCC(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-10-3-2-4-11(7-10)8-20-9-13(17)15-6-5-12(16)14(18)19/h2-4,7,12,16H,5-6,8-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHYIMZLDYJNSGHN-LBPRGKRZSA-N
XLogP1.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 107834540
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
CID 107834626
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110888958
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (CID 107834203) is (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is Cc1cccc(CSCC(=O)NCC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is HYIMZLDYJNSGHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-3-2-4-11(7-10)8-20-9-13(17)15-6-5-12(16)14(18)19/h2-4,7,12,16H,5-6,8-9H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 107834203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).