(4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate

C23H28N2O4 — CID 2238677

IUPAC(4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
SMILESCC(C)(C)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)19-11-9-18(10-12-19)16-29-22(28)15-25-21(27)14-24-20(26)13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyKJWKLZJQULLXEC-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.50
Rot. Bonds8

About (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate

(4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate (PubChem CID 2238677) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
PubChem CID2238677
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
SMILESCC(C)(C)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)19-11-9-18(10-12-19)16-29-22(28)15-25-21(27)14-24-20(26)13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyKJWKLZJQULLXEC-UHFFFAOYSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mdl-28170
CID 72430
Z-Phe-Leu-OH
CID 7272330
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
N-[2-(Benzyloxy)ethyl]-2,2-diphenylacetamide
CID 597400
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Phenylmethyl N-((1S)-1-(((1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)carbamate
CID 11199915
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Peptidyl ene diones, COOEt
CID 10983274
Hexadecanoic acid (S)-2-benzyloxycarbonyl-2-(2-tetradecanoylamino-acetylamino)-ethyl ester
CID 10101246
2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate (CID 2238677) is (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate is CC(C)(C)c1ccc(COC(=O)CNC(=O)CNC(=O)Cc2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate?
The InChIKey is KJWKLZJQULLXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)19-11-9-18(10-12-19)16-29-22(28)15-25-21(27)14-24-20(26)13-17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate?
(4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate has a molecular weight of 396.49 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 2238677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).