(2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide

C25H35N3O2 — CID 8834174

IUPAC(2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide
SMILESCC[C@@H](C)c1ccc([C@@H](N[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)/t17-,18+,24+/m1/s1
InChIKeyBTCIFYRQBRDUGQ-YTZAWJCFSA-N
MW409.57 g/mol
LogP5.47
Rot. Bonds9

About (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide

(2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide (PubChem CID 8834174) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide
PubChem CID8834174
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide
SMILESCC[C@@H](C)c1ccc([C@@H](N[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)/t17-,18+,24+/m1/s1
InChIKeyBTCIFYRQBRDUGQ-YTZAWJCFSA-N
XLogP5.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]propanamide
CID 8992097
(2R)-N-(4-acetamidophenyl)-2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]propanamide
CID 8923032
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834176
(2R)-2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8992451
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
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 43702131
(2S)-2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 104897241

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide (CID 8834174) is (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide is CC[C@@H](C)c1ccc([C@@H](N[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C(C)C)cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide?
The InChIKey is BTCIFYRQBRDUGQ-YTZAWJCFSA-N. 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)/t17-,18+,24+/m1/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide?
(2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide has a molecular weight of 409.57 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-2-[[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]amino]propanamide is sourced from PubChem (CID 8834174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).