(3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide

C20H24FN3O2S — CID 51935494

IUPAC(3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide
SMILESCc1ccc(SCCNC(=O)C[C@H](NC(N)=O)c2ccccc2F)cc1C
InChIInChI=1S/C20H24FN3O2S/c1-13-7-8-15(11-14(13)2)27-10-9-23-19(25)12-18(24-20(22)26)16-5-3-4-6-17(16)21/h3-8,11,18H,9-10,12H2,1-2H3,(H,23,25)(H3,22,24,26)/t18-/m0/s1
InChIKeyRHCDOXILKGAPFO-SFHVURJKSA-N
MW389.50 g/mol
LogP3.45
Rot. Bonds8

About (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide

(3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide (PubChem CID 51935494) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide
PubChem CID51935494
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name(3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide
SMILESCc1ccc(SCCNC(=O)C[C@H](NC(N)=O)c2ccccc2F)cc1C
InChIInChI=1S/C20H24FN3O2S/c1-13-7-8-15(11-14(13)2)27-10-9-23-19(25)12-18(24-20(22)26)16-5-3-4-6-17(16)21/h3-8,11,18H,9-10,12H2,1-2H3,(H,23,25)(H3,22,24,26)/t18-/m0/s1
InChIKeyRHCDOXILKGAPFO-SFHVURJKSA-N
XLogP3.45
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(carbamoylamino)-3-(2-fluorophenyl)-N-nonylpropanamide
CID 98367833
3-(carbamoylamino)-N-(1,1-diphenylpropan-2-yl)-3-(2-fluorophenyl)propanamide
CID 42959553
N-(3-aminobutyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119495043
4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
CID 119352945
[(1R)-3-[2-ethyl-2-(4-methylphenyl)hydrazinyl]-1-(2-fluorophenyl)-3-oxopropyl]urea
CID 39641678
3-(carbamoylamino)-3-phenyl-N-(3-phenylsulfanylpropyl)propanamide
CID 42930634
3-(3,4-dimethylphenyl)sulfanyl-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 18207516
N-(3-aminobutyl)-3-(2-fluorophenyl)butanamide
CID 119499708
N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
3-(carbamoylamino)-N-cyclohexyl-3-(2-fluorophenyl)propanamide
CID 42953252
(3S)-3-(carbamoylamino)-3-(2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 32610043
(3R)-3-(carbamoylamino)-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(2-fluorophenyl)propanamide
CID 51960540

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide (CID 51935494) is (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide is Cc1ccc(SCCNC(=O)C[C@H](NC(N)=O)c2ccccc2F)cc1C.
What is the InChIKey of (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide?
The InChIKey is RHCDOXILKGAPFO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-13-7-8-15(11-14(13)2)27-10-9-23-19(25)12-18(24-20(22)26)16-5-3-4-6-17(16)21/h3-8,11,18H,9-10,12H2,1-2H3,(H,23,25)(H3,22,24,26)/t18-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide?
(3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide has a molecular weight of 389.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(2-fluorophenyl)propanamide is sourced from PubChem (CID 51935494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).