7-[(2-phenylsulfanylacetyl)amino]heptanoic acid

C15H21NO3S — CID 43240079

IUPAC7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)CSc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-14(12-20-13-8-4-3-5-9-13)16-11-7-2-1-6-10-15(18)19/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)(H,18,19)
InChIKeyUPTGSGGMTZLTQZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.93
Rot. Bonds10

About 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid

7-[(2-phenylsulfanylacetyl)amino]heptanoic acid (PubChem CID 43240079) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
PubChem CID43240079
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)CSc1ccccc1
InChIInChI=1S/C15H21NO3S/c17-14(12-20-13-8-4-3-5-9-13)16-11-7-2-1-6-10-15(18)19/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)(H,18,19)
InChIKeyUPTGSGGMTZLTQZ-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 43091712
N-(3-bromopropyl)-2-phenylsulfanylacetamide
CID 69178614
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 119234511
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 39082370
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
N-(3-hydroxy-3-phenylpropyl)-2-phenylsulfanylacetamide
CID 111471528

Frequently Asked Questions

What is the IUPAC name of 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid?
The IUPAC name of 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid (CID 43240079) is 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)CSc1ccccc1.
What is the InChIKey of 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid?
The InChIKey is UPTGSGGMTZLTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-14(12-20-13-8-4-3-5-9-13)16-11-7-2-1-6-10-15(18)19/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)(H,18,19).
What are the key properties of 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid?
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-phenylsulfanylacetyl)amino]heptanoic acid is sourced from PubChem (CID 43240079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).