2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid

C13H19NO3S — CID 170770598

IUPAC2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
SMILESNC(CCSCCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO3S/c14-11(13(16)17)6-8-18-9-7-12(15)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9,14H2,(H,16,17)
InChIKeyRBQGRPOVLQVLNA-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.65
Rot. Bonds8

About 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid

2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid (PubChem CID 170770598) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
PubChem CID170770598
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
SMILESNC(CCSCCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO3S/c14-11(13(16)17)6-8-18-9-7-12(15)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9,14H2,(H,16,17)
InChIKeyRBQGRPOVLQVLNA-UHFFFAOYSA-N
XLogP1.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-[[carboxy(phenyl)methoxy]methylsulfanyl]butanoic acid
CID 68512994
2-amino-4-hydroxy-4-phenylbutanoic acid
CID 11997564
3-ethylsulfanyl-1-phenylpropan-1-ol
CID 12525073
2-amino-4-hydroxy-4-phenylbutanoic acid;hydrochloride
CID 71757982
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
CID 70362572
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
CID 60929137
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid (CID 170770598) is 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid is NC(CCSCCC(O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid?
The InChIKey is RBQGRPOVLQVLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c14-11(13(16)17)6-8-18-9-7-12(15)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9,14H2,(H,16,17).
What are the key properties of 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid?
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid is sourced from PubChem (CID 170770598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).