3-[(3,4-dipropoxybenzoyl)amino]butanoic acid

C17H25NO5 — CID 119220905

IUPAC3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
SMILESCCCOc1ccc(C(=O)NC(C)CC(=O)O)cc1OCCC
InChIInChI=1S/C17H25NO5/c1-4-8-22-14-7-6-13(11-15(14)23-9-5-2)17(21)18-12(3)10-16(19)20/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyPSKUWNRNKKYREY-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.86
Rot. Bonds10

About 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid

3-[(3,4-dipropoxybenzoyl)amino]butanoic acid (PubChem CID 119220905) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
PubChem CID119220905
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
SMILESCCCOc1ccc(C(=O)NC(C)CC(=O)O)cc1OCCC
InChIInChI=1S/C17H25NO5/c1-4-8-22-14-7-6-13(11-15(14)23-9-5-2)17(21)18-12(3)10-16(19)20/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyPSKUWNRNKKYREY-UHFFFAOYSA-N
XLogP2.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-ethoxy-4-propoxybenzamide
CID 120504957
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
2-[2-ethoxy-4-(propan-2-ylcarbamoyl)phenoxy]acetic acid
CID 119179061
3,4-diethoxy-N-(1-hydroxypropan-2-yl)benzamide
CID 43418840
N'-benzoyl-3,4-dipropoxybenzohydrazide
CID 8574890
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
4-butoxy-N-(1-hydroxypropan-2-yl)-3-methoxybenzamide
CID 78856853
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
(2S)-2-[(3-ethoxy-4-propoxybenzoyl)amino]-2-phenylacetic acid
CID 119372647
3,4-diethoxy-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59910538
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
CID 81462222

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid (CID 119220905) is 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid is CCCOc1ccc(C(=O)NC(C)CC(=O)O)cc1OCCC.
What is the InChIKey of 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid?
The InChIKey is PSKUWNRNKKYREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-4-8-22-14-7-6-13(11-15(14)23-9-5-2)17(21)18-12(3)10-16(19)20/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid?
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dipropoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 119220905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).