2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid

C14H17NO5S — CID 78910243

IUPAC2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
SMILESCc1ccc(CSCC(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-9-2-4-10(5-3-9)7-21-8-12(16)15-11(14(19)20)6-13(17)18/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYHWPUKPLNPUECM-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.27
Rot. Bonds8

About 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid

2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid (PubChem CID 78910243) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
PubChem CID78910243
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
SMILESCc1ccc(CSCC(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H17NO5S/c1-9-2-4-10(5-3-9)7-21-8-12(16)15-11(14(19)20)6-13(17)18/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYHWPUKPLNPUECM-UHFFFAOYSA-N
XLogP1.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
2-[(4-methylphenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94016651

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid (CID 78910243) is 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid is Cc1ccc(CSCC(=O)NC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid?
The InChIKey is YHWPUKPLNPUECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9-2-4-10(5-3-9)7-21-8-12(16)15-11(14(19)20)6-13(17)18/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid?
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid has a molecular weight of 311.36 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 78910243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).