3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid

C12H17NO3S — CID 115123036

IUPAC3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
SMILESCSc1ccc(CNCC(O)CC(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-17-11-4-2-9(3-5-11)7-13-8-10(14)6-12(15)16/h2-5,10,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyMBUFRAMKXXNCNO-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.33
Rot. Bonds7

About 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid

3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid (PubChem CID 115123036) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
PubChem CID115123036
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
SMILESCSc1ccc(CNCC(O)CC(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-17-11-4-2-9(3-5-11)7-13-8-10(14)6-12(15)16/h2-5,10,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyMBUFRAMKXXNCNO-UHFFFAOYSA-N
XLogP1.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
2-hydroxy-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 106170579
3-hydroxy-4-[(6-methyl-3-pyridinyl)methylamino]butanoic acid
CID 103250585
2-amino-3-[(4-methylsulfanylphenyl)methylamino]propan-1-ol
CID 115120590
4-[(4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 115219892
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
2-[4-[(2-hydroxypentylamino)methyl]phenyl]acetic acid
CID 103268434
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid (CID 115123036) is 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid is CSc1ccc(CNCC(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid?
The InChIKey is MBUFRAMKXXNCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17-11-4-2-9(3-5-11)7-13-8-10(14)6-12(15)16/h2-5,10,13-14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid?
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115123036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).