(1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide

C20H22N2O2S — CID 143923912

IUPAC(1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)NS[C@@H](Cc2ccccc2)C(N)=O)CC1c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-20(13-16(20)15-10-6-3-7-11-15)19(24)22-25-17(18(21)23)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H2,21,23)(H,22,24)/t16?,17-,20-/m0/s1
InChIKeyHEJYGSZMOJTNPY-IZVBFETMSA-N
MW354.48 g/mol
LogP3.04
Rot. Bonds7

About (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide

(1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide (PubChem CID 143923912) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide
PubChem CID143923912
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide
SMILESC[C@]1(C(=O)NS[C@@H](Cc2ccccc2)C(N)=O)CC1c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-20(13-16(20)15-10-6-3-7-11-15)19(24)22-25-17(18(21)23)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H2,21,23)(H,22,24)/t16?,17-,20-/m0/s1
InChIKeyHEJYGSZMOJTNPY-IZVBFETMSA-N
XLogP3.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1S,2R)-1-methyl-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 178202546
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
trans-(1S,2R)-1-methyl-2-phenyl-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
CID 102327290
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 74240515
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
2-(cyclopropylamino)-3-phenylpropanamide
CID 60796180
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(2S)-2-(benzylamino)butanamide
CID 131998527
(2S)-2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 82758703
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide (CID 143923912) is (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide is C[C@]1(C(=O)NS[C@@H](Cc2ccccc2)C(N)=O)CC1c1ccccc1.
What is the InChIKey of (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide?
The InChIKey is HEJYGSZMOJTNPY-IZVBFETMSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-20(13-16(20)15-10-6-3-7-11-15)19(24)22-25-17(18(21)23)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H2,21,23)(H,22,24)/t16?,17-,20-/m0/s1.
What are the key properties of (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide?
(1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 143923912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).