[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C25H31NO5 — CID 7568416

IUPAC[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C25H31NO5/c1-6-17(4)18-7-9-19(10-8-18)22(27)15-31-25(29)23(16(2)3)26-24(28)20-11-13-21(30-5)14-12-20/h7-14,16-17,23H,6,15H2,1-5H3,(H,26,28)/t17-,23+/m1/s1
InChIKeyCAOVQYJZIFVLFE-HXOBKFHXSA-N
MW425.53 g/mol
LogP4.39
Rot. Bonds10

About [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568416) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568416
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C25H31NO5/c1-6-17(4)18-7-9-19(10-8-18)22(27)15-31-25(29)23(16(2)3)26-24(28)20-11-13-21(30-5)14-12-20/h7-14,16-17,23H,6,15H2,1-5H3,(H,26,28)/t17-,23+/m1/s1
InChIKeyCAOVQYJZIFVLFE-HXOBKFHXSA-N
XLogP4.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568540
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
CID 175383206
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 16591628

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 7568416) is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is CC[C@@H](C)c1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is CAOVQYJZIFVLFE-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H31NO5/c1-6-17(4)18-7-9-19(10-8-18)22(27)15-31-25(29)23(16(2)3)26-24(28)20-11-13-21(30-5)14-12-20/h7-14,16-17,23H,6,15H2,1-5H3,(H,26,28)/t17-,23+/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 425.53 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).