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

C16H20N2O4 — CID 136582322

IUPACcis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)ccc1C
InChIInChI=1S/C16H20N2O4/c1-9-6-7-11(8-14(9)17-10(2)19)15(20)18-13-5-3-4-12(13)16(21)22/h6-8,12-13H,3-5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyMCPPPPQKLBJHAI-QWHCGFSZSA-N
MW304.35 g/mol
LogP1.94
Rot. Bonds4

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

cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 136582322) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID136582322
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namecis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)ccc1C
InChIInChI=1S/C16H20N2O4/c1-9-6-7-11(8-14(9)17-10(2)19)15(20)18-13-5-3-4-12(13)16(21)22/h6-8,12-13H,3-5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13+/m0/s1
InChIKeyMCPPPPQKLBJHAI-QWHCGFSZSA-N
XLogP1.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
3-acetamido-N-[(1S,2S,5S)-2,5-dimethylcyclohexyl]-4-methylbenzamide
CID 28914942
2-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974842
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
N-[2-(aminomethyl)cyclopentyl]-3-benzamido-4-methylbenzamide
CID 119603863
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220
3-hydroxy-N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]-4-methylbenzamide
CID 76978373
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
3-acetamido-N-[(3-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 111460374
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid (CID 136582322) is cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid is CC(=O)Nc1cc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)ccc1C.
What is the InChIKey of cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is MCPPPPQKLBJHAI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9-6-7-11(8-14(9)17-10(2)19)15(20)18-13-5-3-4-12(13)16(21)22/h6-8,12-13H,3-5H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 136582322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).