(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C25H31NO4 — CID 18270137

IUPAC(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(OC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C25H31NO4/c1-16(2)21(24(29)30-17(3)22(27)18-10-8-7-9-11-18)26-23(28)19-12-14-20(15-13-19)25(4,5)6/h7-17,21H,1-6H3,(H,26,28)/t17?,21-/m0/s1
InChIKeyAONBEKSMOVYNSL-LFABVHOISA-N
MW409.53 g/mol
LogP4.55
Rot. Bonds7

About (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 18270137) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID18270137
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(OC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C25H31NO4/c1-16(2)21(24(29)30-17(3)22(27)18-10-8-7-9-11-18)26-23(28)19-12-14-20(15-13-19)25(4,5)6/h7-17,21H,1-6H3,(H,26,28)/t17?,21-/m0/s1
InChIKeyAONBEKSMOVYNSL-LFABVHOISA-N
XLogP4.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4832344
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210
[(1S)-1-(4-fluorophenyl)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565239
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42901388
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42922160
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616997
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573183
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-benzamidopropanoate
CID 42898251
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 18270137) is (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(OC(=O)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is AONBEKSMOVYNSL-LFABVHOISA-N. The full InChI is InChI=1S/C25H31NO4/c1-16(2)21(24(29)30-17(3)22(27)18-10-8-7-9-11-18)26-23(28)19-12-14-20(15-13-19)25(4,5)6/h7-17,21H,1-6H3,(H,26,28)/t17?,21-/m0/s1.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 409.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 18270137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).