3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid

C18H24N2O4S — CID 57132142

IUPAC3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O4S/c21-16(22)9-11-20-10-5-4-8-14(18(20)24)19-17(23)15(25)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,25H,4-5,8-12H2,(H,19,23)(H,21,22)/t14-,15+/m0/s1
InChIKeyFGIMVVAISMSURO-LSDHHAIUSA-N
MW364.47 g/mol
LogP1.50
Rot. Bonds7

About 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid

3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid (PubChem CID 57132142) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
PubChem CID57132142
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O4S/c21-16(22)9-11-20-10-5-4-8-14(18(20)24)19-17(23)15(25)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,25H,4-5,8-12H2,(H,19,23)(H,21,22)/t14-,15+/m0/s1
InChIKeyFGIMVVAISMSURO-LSDHHAIUSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid?
The IUPAC name of 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid (CID 57132142) is 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid is O=C(O)CCN1CCCC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid?
The InChIKey is FGIMVVAISMSURO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N2O4S/c21-16(22)9-11-20-10-5-4-8-14(18(20)24)19-17(23)15(25)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,25H,4-5,8-12H2,(H,19,23)(H,21,22)/t14-,15+/m0/s1.
What are the key properties of 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid?
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid has a molecular weight of 364.47 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid is sourced from PubChem (CID 57132142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).