(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate

C27H36N2O4 — CID 102365706

IUPAC(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)c1ccc(CC(C)C)cc1)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H36N2O4/c1-7-18(4)25(27(32)33-24-14-12-23(13-15-24)28-20(6)30)29-26(31)19(5)22-10-8-21(9-11-22)16-17(2)3/h8-15,17-19,25H,7,16H2,1-6H3,(H,28,30)(H,29,31)/t18-,19+,25-/m0/s1
InChIKeyIIEOQXHSAFEQHW-CEYNDMKZSA-N
MW452.60 g/mol
LogP5.08
Rot. Bonds10

About (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate

(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate (PubChem CID 102365706) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate
PubChem CID102365706
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)c1ccc(CC(C)C)cc1)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H36N2O4/c1-7-18(4)25(27(32)33-24-14-12-23(13-15-24)28-20(6)30)29-26(31)19(5)22-10-8-21(9-11-22)16-17(2)3/h8-15,17-19,25H,7,16H2,1-6H3,(H,28,30)(H,29,31)/t18-,19+,25-/m0/s1
InChIKeyIIEOQXHSAFEQHW-CEYNDMKZSA-N
XLogP5.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl) (2S)-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenylpropanoate
CID 102365708
3-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentanamide
CID 175979048
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
N-[4-(2-methylprop-2-enoxy)phenyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782020
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
N-butan-2-yl-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzamide
CID 54782303
propyl 4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 54782126
(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 169180651
(2S)-N-(2-ethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 1228333
N-(1-aminobutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 89455397

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate?
The IUPAC name of (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate (CID 102365706) is (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate.
What is the SMILES notation for (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate?
The canonical SMILES for (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)[C@H](C)c1ccc(CC(C)C)cc1)C(=O)Oc1ccc(NC(C)=O)cc1.
What is the InChIKey of (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate?
The InChIKey is IIEOQXHSAFEQHW-CEYNDMKZSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-7-18(4)25(27(32)33-24-14-12-23(13-15-24)28-20(6)30)29-26(31)19(5)22-10-8-21(9-11-22)16-17(2)3/h8-15,17-19,25H,7,16H2,1-6H3,(H,28,30)(H,29,31)/t18-,19+,25-/m0/s1.
What are the key properties of (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate?
(4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate has a molecular weight of 452.60 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2S,3S)-3-methyl-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]pentanoate is sourced from PubChem (CID 102365706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).