(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C25H25NO6 — CID 54452131

IUPAC(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H25NO6/c1-30-21-9-6-10-22(31-2)23(21)24(27)26-20(25(28)29)15-17-11-13-19(14-12-17)32-16-18-7-4-3-5-8-18/h3-14,20H,15-16H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyWVQWXLKWYGUOOK-FQEVSTJZSA-N
MW435.48 g/mol
LogP3.71
Rot. Bonds10

About (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 54452131) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID54452131
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C25H25NO6/c1-30-21-9-6-10-22(31-2)23(21)24(27)26-20(25(28)29)15-17-11-13-19(14-12-17)32-16-18-7-4-3-5-8-18/h3-14,20H,15-16H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyWVQWXLKWYGUOOK-FQEVSTJZSA-N
XLogP3.71
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66912848
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 54452131) is (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is COc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is WVQWXLKWYGUOOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25NO6/c1-30-21-9-6-10-22(31-2)23(21)24(27)26-20(25(28)29)15-17-11-13-19(14-12-17)32-16-18-7-4-3-5-8-18/h3-14,20H,15-16H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 435.48 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 54452131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).