(2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid

C31H36N2O4 — CID 23723085

IUPAC(2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O4/c1-4-5-20-33(30(35)27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)21-23-16-18-26(19-17-23)29(34)32-28(22(2)3)31(36)37/h6-19,22,27-28H,4-5,20-21H2,1-3H3,(H,32,34)(H,36,37)/t28-/m0/s1
InChIKeyGLYBKWIRMABSSB-NDEPHWFRSA-N
MW500.64 g/mol
LogP5.49
Rot. Bonds12

About (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 23723085) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID23723085
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name(2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O4/c1-4-5-20-33(30(35)27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)21-23-16-18-26(19-17-23)29(34)32-28(22(2)3)31(36)37/h6-19,22,27-28H,4-5,20-21H2,1-3H3,(H,32,34)(H,36,37)/t28-/m0/s1
InChIKeyGLYBKWIRMABSSB-NDEPHWFRSA-N
XLogP5.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid (CID 23723085) is (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid is CCCCN(Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is GLYBKWIRMABSSB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-4-5-20-33(30(35)27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)21-23-16-18-26(19-17-23)29(34)32-28(22(2)3)31(36)37/h6-19,22,27-28H,4-5,20-21H2,1-3H3,(H,32,34)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 500.64 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[butyl-(2,2-diphenylacetyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23723085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).