(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

C21H25NO4 — CID 1271474

IUPAC(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-18(13-19(23)24)14-7-11-17(26-4)12-8-14/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m1/s1
InChIKeyZXIVPRQXGXGQRA-GOSISDBHSA-N
MW355.43 g/mol
LogP3.94
Rot. Bonds6

About (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid

(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 1271474) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID1271474
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-18(13-19(23)24)14-7-11-17(26-4)12-8-14/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m1/s1
InChIKeyZXIVPRQXGXGQRA-GOSISDBHSA-N
XLogP3.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
3-(4-tert-butylphenyl)-3-[(3-methoxybenzoyl)amino]propanoic acid
CID 3537441
3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 45436828
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
3-(4-methoxyphenyl)-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 45342248
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
3-(4-tert-butylphenyl)-3-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120520484

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 1271474) is (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is ZXIVPRQXGXGQRA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-18(13-19(23)24)14-7-11-17(26-4)12-8-14/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m1/s1.
What are the key properties of (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid?
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 1271474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).