methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen

C23H29NO5 — CID 145099125

IUPACmethyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(C[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)OC)cc1.[H][H]
InChIInChI=1S/C23H27NO5.H2/c1-23(2,3)18-12-10-16(11-13-18)20(25)24-19(22(27)29-5)14-15-6-8-17(9-7-15)21(26)28-4;/h6-13,19H,14H2,1-5H3,(H,24,25);1H/t19-;/m0./s1
InChIKeyOKXRUZYSFUYRJA-FYZYNONXSA-N
MW399.49 g/mol
LogP3.53
Rot. Bonds6

About methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen

methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen (PubChem CID 145099125) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
PubChem CID145099125
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namemethyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
SMILESCOC(=O)c1ccc(C[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)OC)cc1.[H][H]
InChIInChI=1S/C23H27NO5.H2/c1-23(2,3)18-12-10-16(11-13-18)20(25)24-19(22(27)29-5)14-15-6-8-17(9-7-15)21(26)28-4;/h6-13,19H,14H2,1-5H3,(H,24,25);1H/t19-;/m0./s1
InChIKeyOKXRUZYSFUYRJA-FYZYNONXSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
[2-(4-heptoxyphenyl)-2-oxoethyl] 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 86689660
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
CID 134170556
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate
CID 58546052
methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
CID 90179776
methyl 4-[2-[2-[(4-tert-butylbenzoyl)amino]propanoylamino]ethyl]benzoate
CID 46449947
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen?
The IUPAC name of methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen (CID 145099125) is methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen.
What is the SMILES notation for methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen?
The canonical SMILES for methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen is COC(=O)c1ccc(C[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)OC)cc1.[H][H].
What is the InChIKey of methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen?
The InChIKey is OKXRUZYSFUYRJA-FYZYNONXSA-N. The full InChI is InChI=1S/C23H27NO5.H2/c1-23(2,3)18-12-10-16(11-13-18)20(25)24-19(22(27)29-5)14-15-6-8-17(9-7-15)21(26)28-4;/h6-13,19H,14H2,1-5H3,(H,24,25);1H/t19-;/m0./s1.
What are the key properties of methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen?
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen has a molecular weight of 399.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen is sourced from PubChem (CID 145099125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).