(4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid

C29H31NO5 — CID 143710212

IUPAC(4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid
SMILESCC(C)COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31NO5/c1-20(2)19-35-29(34)25(17-18-26(31)32)30-28(33)24-15-13-23(14-16-24)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,20,25,27H,17-19H2,1-2H3,(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyBPJHGGNVIVSCRI-VWLOTQADSA-N
MW473.57 g/mol
LogP5.03
Rot. Bonds11

About (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid

(4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid (PubChem CID 143710212) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid
PubChem CID143710212
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid
SMILESCC(C)COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31NO5/c1-20(2)19-35-29(34)25(17-18-26(31)32)30-28(33)24-15-13-23(14-16-24)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,20,25,27H,17-19H2,1-2H3,(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyBPJHGGNVIVSCRI-VWLOTQADSA-N
XLogP5.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
(4S)-4-[(2-aminoacetyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 91214674
2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate
CID 134133123
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
CID 70358108
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid (CID 143710212) is (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid is CC(C)COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid?
The InChIKey is BPJHGGNVIVSCRI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31NO5/c1-20(2)19-35-29(34)25(17-18-26(31)32)30-28(33)24-15-13-23(14-16-24)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,20,25,27H,17-19H2,1-2H3,(H,30,33)(H,31,32)/t25-/m0/s1.
What are the key properties of (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid?
(4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid has a molecular weight of 473.57 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-benzhydrylbenzoyl)amino]-5-(2-methylpropoxy)-5-oxopentanoic acid is sourced from PubChem (CID 143710212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).