[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate

C19H25N3O5 — CID 8821145

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H25N3O5/c1-12-6-3-4-9-16(12)21-19(26)22-17(24)11-27-18(25)14-7-5-8-15(10-14)20-13(2)23/h5,7-8,10,12,16H,3-4,6,9,11H2,1-2H3,(H,20,23)(H2,21,22,24,26)/t12-,16+/m0/s1
InChIKeyBWEHALVPMGFANQ-BLLLJJGKSA-N
MW375.43 g/mol
LogP2.21
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 8821145) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID8821145
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H25N3O5/c1-12-6-3-4-9-16(12)21-19(26)22-17(24)11-27-18(25)14-7-5-8-15(10-14)20-13(2)23/h5,7-8,10,12,16H,3-4,6,9,11H2,1-2H3,(H,20,23)(H2,21,22,24,26)/t12-,16+/m0/s1
InChIKeyBWEHALVPMGFANQ-BLLLJJGKSA-N
XLogP2.21
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532312
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204764
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
[2-(cycloheptylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 4829050
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
2-(4-acetamidophenoxy)-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7203614
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 41249140

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate (CID 8821145) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is BWEHALVPMGFANQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-12-6-3-4-9-16(12)21-19(26)22-17(24)11-27-18(25)14-7-5-8-15(10-14)20-13(2)23/h5,7-8,10,12,16H,3-4,6,9,11H2,1-2H3,(H,20,23)(H2,21,22,24,26)/t12-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 375.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 8821145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).