cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid

C18H24N2O4S — CID 120677298

IUPACcis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C18H24N2O4S/c1-25-10-9-15(20-16(21)12-5-3-2-4-6-12)17(22)19-14-8-7-13(11-14)18(23)24/h2-6,13-15H,7-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+,15?/m1/s1
InChIKeyNRWRCIAUUBVELA-GNXJLENFSA-N
MW364.47 g/mol
LogP1.91
Rot. Bonds8

About cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120677298) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120677298
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Namecis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C18H24N2O4S/c1-25-10-9-15(20-16(21)12-5-3-2-4-6-12)17(22)19-14-8-7-13(11-14)18(23)24/h2-6,13-15H,7-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+,15?/m1/s1
InChIKeyNRWRCIAUUBVELA-GNXJLENFSA-N
XLogP1.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 94820201
2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
CID 119171954
cis-(1S,3R)-3-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676661
N-[1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42949423
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
N-[4-methylsulfanyl-1-oxo-1-(2-piperidin-3-ylethylamino)butan-2-yl]benzamide;hydrochloride
CID 119556197

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid (CID 120677298) is cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid is CSCCC(NC(=O)c1ccccc1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is NRWRCIAUUBVELA-GNXJLENFSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-25-10-9-15(20-16(21)12-5-3-2-4-6-12)17(22)19-14-8-7-13(11-14)18(23)24/h2-6,13-15H,7-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+,15?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).