(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide

C23H23N3O3S — CID 9402974

IUPAC(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide
SMILESCSc1cccc(NC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C23H23N3O3S/c1-30-20-12-6-8-17(14-20)25-22(27)15-21(26-23(24)28)16-7-5-11-19(13-16)29-18-9-3-2-4-10-18/h2-14,21H,15H2,1H3,(H,25,27)(H3,24,26,28)/t21-/m0/s1
InChIKeyVSFWMCFAZCXYIV-NRFANRHFSA-N
MW421.52 g/mol
LogP4.94
Rot. Bonds8

About (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide

(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide (PubChem CID 9402974) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide
PubChem CID9402974
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide
SMILESCSc1cccc(NC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C23H23N3O3S/c1-30-20-12-6-8-17(14-20)25-22(27)15-21(26-23(24)28)16-7-5-11-19(13-16)29-18-9-3-2-4-10-18/h2-14,21H,15H2,1H3,(H,25,27)(H3,24,26,28)/t21-/m0/s1
InChIKeyVSFWMCFAZCXYIV-NRFANRHFSA-N
XLogP4.94
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
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N-(6-anilino-3-pyridinyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 146152381
3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide
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3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide
CID 85484955
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
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[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
3-(carbamoylamino)-N-[3-(methylamino)propyl]-3-(3-phenoxyphenyl)propanamide
CID 119430711
N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
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(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
N-(2-amino-2-ethylbutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119640789
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-(3-phenoxyphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide (CID 9402974) is (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide is CSc1cccc(NC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide?
The InChIKey is VSFWMCFAZCXYIV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-30-20-12-6-8-17(14-20)25-22(27)15-21(26-23(24)28)16-7-5-11-19(13-16)29-18-9-3-2-4-10-18/h2-14,21H,15H2,1H3,(H,25,27)(H3,24,26,28)/t21-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide?
(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide has a molecular weight of 421.52 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 9402974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).