[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium

C25H36N3O2+ — CID 8834176

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+][C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C(C)C)cc1
InChIInChI=1S/C25H35N3O2/c1-7-17(4)20-8-10-21(11-9-20)24(16(2)3)26-18(5)25(30)28-23-14-12-22(13-15-23)27-19(6)29/h8-18,24,26H,7H2,1-6H3,(H,27,29)(H,28,30)/p+1/t17-,18-,24-/m0/s1
InChIKeyBTCIFYRQBRDUGQ-XFAGBWLFSA-O
MW410.58 g/mol
LogP4.45
Rot. Bonds9

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium (PubChem CID 8834176) has the molecular formula C25H36N3O2+ and a molecular weight of 410.58 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
PubChem CID8834176
Molecular FormulaC25H36N3O2+
Molecular Weight410.58 g/mol
Exact Mass410.28
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+][C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C(C)C)cc1
InChIInChI=1S/C25H35N3O2/c1-7-17(4)20-8-10-21(11-9-20)24(16(2)3)26-18(5)25(30)28-23-14-12-22(13-15-23)27-19(6)29/h8-18,24,26H,7H2,1-6H3,(H,27,29)(H,28,30)/p+1/t17-,18-,24-/m0/s1
InChIKeyBTCIFYRQBRDUGQ-XFAGBWLFSA-O
XLogP4.45
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-2-methyl-1-(4-propylphenyl)propyl]azanium
CID 8970393
(2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide
CID 8834174
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9451661
[3-[[(2S)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]azaniumyl]-2,2-dimethylpropyl]-dimethylazanium
CID 7874057
N-(4-butan-2-ylphenyl)-2,3-dihydroxy-N'-methylbutanediamide
CID 23585233
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
N-[4-[(1R)-1-amino-2-methylbutyl]phenyl]acetamide;hydrochloride
CID 171206638
N-[4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]phenyl]acetamide
CID 171268646
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
[2-(2-acetylhydrazinyl)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834429

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium (CID 8834176) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium is CC[C@H](C)c1ccc([C@@H]([NH2+][C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
The InChIKey is BTCIFYRQBRDUGQ-XFAGBWLFSA-O. The full InChI is InChI=1S/C25H35N3O2/c1-7-17(4)20-8-10-21(11-9-20)24(16(2)3)26-18(5)25(30)28-23-14-12-22(13-15-23)27-19(6)29/h8-18,24,26H,7H2,1-6H3,(H,27,29)(H,28,30)/p+1/t17-,18-,24-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium has a molecular weight of 410.58 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium is sourced from PubChem (CID 8834176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).