3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid

C17H24N2O6 — CID 120519938

IUPAC3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid
SMILESCOc1ccc(C(=O)NCC(=O)N(CCC(=O)O)C(C)C)cc1OC
InChIInChI=1S/C17H24N2O6/c1-11(2)19(8-7-16(21)22)15(20)10-18-17(23)12-5-6-13(24-3)14(9-12)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,23)(H,21,22)
InChIKeyZNSSNQMNTVFJNA-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.15
Rot. Bonds9

About 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid

3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 120519938) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid
PubChem CID120519938
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid
SMILESCOc1ccc(C(=O)NCC(=O)N(CCC(=O)O)C(C)C)cc1OC
InChIInChI=1S/C17H24N2O6/c1-11(2)19(8-7-16(21)22)15(20)10-18-17(23)12-5-6-13(24-3)14(9-12)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,23)(H,21,22)
InChIKeyZNSSNQMNTVFJNA-UHFFFAOYSA-N
XLogP1.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 120518167
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
3,4-dimethoxy-N-[2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]benzamide
CID 55580515
2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
CID 120518643
3-[[2-(2-methoxy-5-methylphenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60830398
3,4-dimethoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064982
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 112991429
3,4-dimethoxy-N-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 31239710
3,4-dimethoxy-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 99274260
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
N-(4-aminopentyl)-3,4-dimethoxybenzamide
CID 106122930

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid (CID 120519938) is 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid is COc1ccc(C(=O)NCC(=O)N(CCC(=O)O)C(C)C)cc1OC.
What is the InChIKey of 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ZNSSNQMNTVFJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-11(2)19(8-7-16(21)22)15(20)10-18-17(23)12-5-6-13(24-3)14(9-12)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,23)(H,21,22).
What are the key properties of 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 352.39 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120519938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).