2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid

C14H20N2O5 — CID 110496619

IUPAC2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
SMILESCCCOc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1N
InChIInChI=1S/C14H20N2O5/c1-3-6-21-11-5-4-9(7-10(11)15)13(18)16-12(8(2)17)14(19)20/h4-5,7-8,12,17H,3,6,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyICMXUVDRQOIYNR-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.62
Rot. Bonds7

About 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid

2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 110496619) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID110496619
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
SMILESCCCOc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1N
InChIInChI=1S/C14H20N2O5/c1-3-6-21-11-5-4-9(7-10(11)15)13(18)16-12(8(2)17)14(19)20/h4-5,7-8,12,17H,3,6,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyICMXUVDRQOIYNR-UHFFFAOYSA-N
XLogP0.62
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
3-amino-N-(2-methylpropyl)-4-propoxybenzamide
CID 82070281
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
methyl 3-amino-4-propoxybenzoate
CID 43380309
ethyl 2-[(3-amino-4-ethoxybenzoyl)amino]propanoate
CID 61498178
methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 61095584
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
CID 119220905
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
3-amino-N-(3,5-dimethylphenyl)-4-propoxybenzamide
CID 110499834
3-amino-4-propoxy-N-(2-propoxyphenyl)benzamide
CID 110499861
3-amino-4-(2-methylpropoxy)-N-propan-2-ylbenzamide
CID 82070404
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid (CID 110496619) is 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid is CCCOc1ccc(C(=O)NC(C(=O)O)C(C)O)cc1N.
What is the InChIKey of 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is ICMXUVDRQOIYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-6-21-11-5-4-9(7-10(11)15)13(18)16-12(8(2)17)14(19)20/h4-5,7-8,12,17H,3,6,15H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid?
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 110496619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).