4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid

C12H15N3O6 — CID 106239371

IUPAC4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
SMILESNC(=O)COCCNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15N3O6/c13-10(17)6-21-4-3-14-12(20)15-8-2-1-7(11(18)19)5-9(8)16/h1-2,5,16H,3-4,6H2,(H2,13,17)(H,18,19)(H2,14,15,20)
InChIKeyZGONMVHSLVKCDV-UHFFFAOYSA-N
MW297.27 g/mol
LogP-0.29
Rot. Bonds7

About 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid

4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid (PubChem CID 106239371) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
PubChem CID106239371
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
SMILESNC(=O)COCCNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15N3O6/c13-10(17)6-21-4-3-14-12(20)15-8-2-1-7(11(18)19)5-9(8)16/h1-2,5,16H,3-4,6H2,(H2,13,17)(H,18,19)(H2,14,15,20)
InChIKeyZGONMVHSLVKCDV-UHFFFAOYSA-N
XLogP-0.29
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
CID 106239393
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469438
3-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]benzoic acid
CID 114162738
3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 61201369
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
2-[2-[(4-carbamoylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463712

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid (CID 106239371) is 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid is NC(=O)COCCNC(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid?
The InChIKey is ZGONMVHSLVKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c13-10(17)6-21-4-3-14-12(20)15-8-2-1-7(11(18)19)5-9(8)16/h1-2,5,16H,3-4,6H2,(H2,13,17)(H,18,19)(H2,14,15,20).
What are the key properties of 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid?
4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid has a molecular weight of 297.27 g/mol, XLogP of -0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 106239371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).