(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide

C23H29F3N4O2 — CID 142087149

IUPAC(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)NC(CN)Cc1ccccc1
InChIInChI=1S/C23H29F3N4O2/c1-22(2,3)19(20(31)28-18(14-27)12-15-8-5-4-6-9-15)30-21(32)29-17-11-7-10-16(13-17)23(24,25)26/h4-11,13,18-19H,12,14,27H2,1-3H3,(H,28,31)(H2,29,30,32)/t18?,19-/m1/s1
InChIKeyISVDUCNWDHIJRE-MUMRKEEXSA-N
MW450.51 g/mol
LogP3.93
Rot. Bonds7

About (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide

(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide (PubChem CID 142087149) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide
PubChem CID142087149
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)NC(CN)Cc1ccccc1
InChIInChI=1S/C23H29F3N4O2/c1-22(2,3)19(20(31)28-18(14-27)12-15-8-5-4-6-9-15)30-21(32)29-17-11-7-10-16(13-17)23(24,25)26/h4-11,13,18-19H,12,14,27H2,1-3H3,(H,28,31)(H2,29,30,32)/t18?,19-/m1/s1
InChIKeyISVDUCNWDHIJRE-MUMRKEEXSA-N
XLogP3.93
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide with MolForge

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Related Compounds

4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
N-(2-hydroxy-3-phenylpropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90534599
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The IUPAC name of (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide (CID 142087149) is (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide.
What is the SMILES notation for (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The canonical SMILES for (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide is CC(C)(C)[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)NC(CN)Cc1ccccc1.
What is the InChIKey of (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
The InChIKey is ISVDUCNWDHIJRE-MUMRKEEXSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-22(2,3)19(20(31)28-18(14-27)12-15-8-5-4-6-9-15)30-21(32)29-17-11-7-10-16(13-17)23(24,25)26/h4-11,13,18-19H,12,14,27H2,1-3H3,(H,28,31)(H2,29,30,32)/t18?,19-/m1/s1.
What are the key properties of (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide?
(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide has a molecular weight of 450.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide is sourced from PubChem (CID 142087149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).