2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid

C21H25NO5 — CID 119233654

IUPAC2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C21H25NO5/c1-14(2)27-18-10-9-16(12-19(18)26-3)20(23)22-13-17(21(24)25)11-15-7-5-4-6-8-15/h4-10,12,14,17H,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGESAPDWDWWBFFJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.16
Rot. Bonds9

About 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid

2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid (PubChem CID 119233654) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid
PubChem CID119233654
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid
SMILESCOc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C21H25NO5/c1-14(2)27-18-10-9-16(12-19(18)26-3)20(23)22-13-17(21(24)25)11-15-7-5-4-6-8-15/h4-10,12,14,17H,11,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyGESAPDWDWWBFFJ-UHFFFAOYSA-N
XLogP3.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-(2-phenylbutyl)-4-propan-2-yloxybenzamide
CID 45351975
2-benzyl-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120525138
3-methoxy-N'-(3-phenylpropanoyl)-4-propan-2-yloxybenzohydrazide
CID 7972010
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249605
(2R)-2-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2-phenylacetic acid
CID 119367895
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243335
N'-(3-methoxy-4-propan-2-yloxybenzoyl)furan-2-carbohydrazide
CID 17489065
3-methoxy-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxybenzamide
CID 55695089
2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120533126
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
3-fluoro-N-(2-hydroxy-3-phenylpropyl)-4-methoxybenzamide
CID 86264345

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid (CID 119233654) is 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid is COc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ccc1OC(C)C.
What is the InChIKey of 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid?
The InChIKey is GESAPDWDWWBFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(2)27-18-10-9-16(12-19(18)26-3)20(23)22-13-17(21(24)25)11-15-7-5-4-6-8-15/h4-10,12,14,17H,11,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid?
2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 119233654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).