2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid

C18H24N2O4S — CID 89122038

IUPAC2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
SMILESC[C@@H]1CCC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIInChI=1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14+,15-/m1/s1
InChIKeyYABBNBJGWCCRTE-VHDGCEQUSA-N
MW364.47 g/mol
LogP1.50
Rot. Bonds6

About 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid

2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid (PubChem CID 89122038) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
PubChem CID89122038
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
SMILESC[C@@H]1CCC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIInChI=1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14+,15-/m1/s1
InChIKeyYABBNBJGWCCRTE-VHDGCEQUSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,7S)-7-(cyclopropylmethyl)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 57175576
(2S)-N-[(4S,7R,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide
CID 59083005
(2S)-N-[(4S,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide;carbon dioxide
CID 157173620
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
CID 57132142
N-(1-methyl-2,6-dioxopiperidin-3-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031624
2-[(3R,5aR)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]-4,5,5a,6,7,8-hexahydro-3H-pyrrolo[1,2-b]diazepin-1-yl]acetic acid
CID 57211939
(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 157311329
(3R,6S,9aS)-4-oxo-3-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,6,7,8,9,9a-hexahydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
CID 56607323
N-(3,5-dimethylcyclohexyl)-3-phenyl-2-sulfanylpropanamide
CID 107030989
(4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 56627692
3-phenyl-N-(2-propan-2-ylcyclohexyl)-2-sulfanylpropanamide
CID 107033557
2-[(6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-2-methyl-7-oxodiazepan-1-yl]acetic acid
CID 56994777

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
The IUPAC name of 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid (CID 89122038) is 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid is C[C@@H]1CCC[C@H](NC(=O)[C@H](S)Cc2ccccc2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
The InChIKey is YABBNBJGWCCRTE-VHDGCEQUSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12-6-5-9-14(18(24)20(12)11-16(21)22)19-17(23)15(25)10-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25H,5-6,9-11H2,1H3,(H,19,23)(H,21,22)/t12-,14+,15-/m1/s1.
What are the key properties of 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?
2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid has a molecular weight of 364.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R)-7-methyl-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid is sourced from PubChem (CID 89122038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).