[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

C29H32N2O5 — CID 16564877

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OC(C)C(=O)Nc1ccccc1-c1ccccc1)C(C)C
InChIInChI=1S/C29H32N2O5/c1-5-35-25-18-12-10-16-23(25)28(33)31-26(19(2)3)29(34)36-20(4)27(32)30-24-17-11-9-15-22(24)21-13-7-6-8-14-21/h6-20,26H,5H2,1-4H3,(H,30,32)(H,31,33)/t20?,26-/m0/s1
InChIKeyVEQJJELTGIPHAI-GHZUAHJPSA-N
MW488.58 g/mol
LogP5.08
Rot. Bonds10

About [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 16564877) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID16564877
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OC(C)C(=O)Nc1ccccc1-c1ccccc1)C(C)C
InChIInChI=1S/C29H32N2O5/c1-5-35-25-18-12-10-16-23(25)28(33)31-26(19(2)3)29(34)36-20(4)27(32)30-24-17-11-9-15-22(24)21-13-7-6-8-14-21/h6-20,26H,5H2,1-4H3,(H,30,32)(H,31,33)/t20?,26-/m0/s1
InChIKeyVEQJJELTGIPHAI-GHZUAHJPSA-N
XLogP5.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 18231292
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981924
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565676
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
2-[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl]oxy-N-phenylbenzamide
CID 41131403
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568723

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 16564877) is [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccccc1C(=O)N[C@H](C(=O)OC(C)C(=O)Nc1ccccc1-c1ccccc1)C(C)C.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is VEQJJELTGIPHAI-GHZUAHJPSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-5-35-25-18-12-10-16-23(25)28(33)31-26(19(2)3)29(34)36-20(4)27(32)30-24-17-11-9-15-22(24)21-13-7-6-8-14-21/h6-20,26H,5H2,1-4H3,(H,30,32)(H,31,33)/t20?,26-/m0/s1.
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 488.58 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16564877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).