trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide

C19H22N2O2S — CID 124777197

IUPACtrans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-12-8-9-24-17(12)15-10-16(15)19(23)21-13(2)18(22)20-11-14-6-4-3-5-7-14/h3-9,13,15-16H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t13-,15-,16-/m1/s1
InChIKeyFDWVLLSMCXZYNW-FVQBIDKESA-N
MW342.46 g/mol
LogP2.98
Rot. Bonds6

About trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide (PubChem CID 124777197) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
PubChem CID124777197
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Nametrans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N2O2S/c1-12-8-9-24-17(12)15-10-16(15)19(23)21-13(2)18(22)20-11-14-6-4-3-5-7-14/h3-9,13,15-16H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t13-,15-,16-/m1/s1
InChIKeyFDWVLLSMCXZYNW-FVQBIDKESA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]butanoic acid
CID 124845391
2-[[1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119182498
2-[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 86782495
N-[1-(benzylamino)-1-oxopropan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110014271
2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629244
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
3-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119750964
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide (CID 124777197) is trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide is Cc1ccsc1[C@@H]1C[C@H]1C(=O)N[C@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The InChIKey is FDWVLLSMCXZYNW-FVQBIDKESA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-12-8-9-24-17(12)15-10-16(15)19(23)21-13(2)18(22)20-11-14-6-4-3-5-7-14/h3-9,13,15-16H,10-11H2,1-2H3,(H,20,22)(H,21,23)/t13-,15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124777197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).