N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide

C23H30N2O4 — CID 14807826

IUPACN-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc([C@@H](O)[C@@H](C)[C@@H](NC(=O)c2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-15(20(26)16-11-13-18(29-5)14-12-16)19(22(28)25-23(2,3)4)24-21(27)17-9-7-6-8-10-17/h6-15,19-20,26H,1-5H3,(H,24,27)(H,25,28)/t15-,19+,20-/m0/s1
InChIKeyYUOFSTNKPVFABO-BEVDRBHNSA-N
MW398.50 g/mol
LogP3.08
Rot. Bonds7

About N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 14807826) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID14807826
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc([C@@H](O)[C@@H](C)[C@@H](NC(=O)c2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-15(20(26)16-11-13-18(29-5)14-12-16)19(22(28)25-23(2,3)4)24-21(27)17-9-7-6-8-10-17/h6-15,19-20,26H,1-5H3,(H,24,27)(H,25,28)/t15-,19+,20-/m0/s1
InChIKeyYUOFSTNKPVFABO-BEVDRBHNSA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
N-[(1R,2S,3R)-3-hydroxy-2-methyl-1,3-diphenylpropyl]benzamide
CID 134903315
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(pyridine-4-carbonylamino)propanoate
CID 84581693
methyl 3-hydroxy-2-[(3-hydroxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 84582172
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[(1S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 102217695
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide (CID 14807826) is N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc([C@@H](O)[C@@H](C)[C@@H](NC(=O)c2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YUOFSTNKPVFABO-BEVDRBHNSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(20(26)16-11-13-18(29-5)14-12-16)19(22(28)25-23(2,3)4)24-21(27)17-9-7-6-8-10-17/h6-15,19-20,26H,1-5H3,(H,24,27)(H,25,28)/t15-,19+,20-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 398.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-1-(tert-butylamino)-4-hydroxy-4-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 14807826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).