[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C13H17F3N3O2+ — CID 8595573

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[C@@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c1-8(11(20)18-12(17)21)19(2)7-9-3-5-10(6-4-9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H3,17,18,20,21)/p+1/t8-/m0/s1
InChIKeyNSPRIOWEWCDEFQ-QMMMGPOBSA-O
MW304.29 g/mol
LogP0.30
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 8595573) has the molecular formula C13H17F3N3O2+ and a molecular weight of 304.29 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID8595573
Molecular FormulaC13H17F3N3O2+
Molecular Weight304.29 g/mol
Exact Mass304.13
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[C@@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c1-8(11(20)18-12(17)21)19(2)7-9-3-5-10(6-4-9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H3,17,18,20,21)/p+1/t8-/m0/s1
InChIKeyNSPRIOWEWCDEFQ-QMMMGPOBSA-O
XLogP0.30
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595557
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8790839
(2S)-N-carbamoyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 30956417
(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9039859
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982
methyl-[2-(methylcarbamoylamino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8710176
methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595897
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8539666
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 8595573) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is C[C@@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is NSPRIOWEWCDEFQ-QMMMGPOBSA-O. The full InChI is InChI=1S/C13H16F3N3O2/c1-8(11(20)18-12(17)21)19(2)7-9-3-5-10(6-4-9)13(14,15)16/h3-6,8H,7H2,1-2H3,(H3,17,18,20,21)/p+1/t8-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 304.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 8595573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).