2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid

C13H18N2O3S — CID 174958001

IUPAC2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid
SMILESNC(CS)C(=O)C(Cc1ccccc1)C(N)C(=O)O
InChIInChI=1S/C13H18N2O3S/c14-10(7-19)12(16)9(11(15)13(17)18)6-8-4-2-1-3-5-8/h1-5,9-11,19H,6-7,14-15H2,(H,17,18)
InChIKeyFOQXYFHRCVRNEJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.08
Rot. Bonds7

About 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid

2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid (PubChem CID 174958001) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid.

Molecular Properties

Compound Name2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid
PubChem CID174958001
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid
SMILESNC(CS)C(=O)C(Cc1ccccc1)C(N)C(=O)O
InChIInChI=1S/C13H18N2O3S/c14-10(7-19)12(16)9(11(15)13(17)18)6-8-4-2-1-3-5-8/h1-5,9-11,19H,6-7,14-15H2,(H,17,18)
InChIKeyFOQXYFHRCVRNEJ-UHFFFAOYSA-N
XLogP0.08
TPSA106.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-benzyl-4-hydroxypent-4-enoic acid
CID 143364483
(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-2-amino-4-phenyl-1-sulfanylpentan-3-one
CID 172995956
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid?
The IUPAC name of 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid (CID 174958001) is 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid.
What is the SMILES notation for 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid?
The canonical SMILES for 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid is NC(CS)C(=O)C(Cc1ccccc1)C(N)C(=O)O.
What is the InChIKey of 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid?
The InChIKey is FOQXYFHRCVRNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-10(7-19)12(16)9(11(15)13(17)18)6-8-4-2-1-3-5-8/h1-5,9-11,19H,6-7,14-15H2,(H,17,18).
What are the key properties of 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid?
2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid has a molecular weight of 282.37 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-benzyl-4-oxo-6-sulfanylhexanoic acid is sourced from PubChem (CID 174958001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).