3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid

C18H24N2O7 — CID 177245283

IUPAC3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
SMILESCC(C)NC(=O)ONC(=O)CCC(CC(=O)O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H24N2O7/c1-11(2)19-18(26)27-20-15(21)7-6-13(10-16(22)23)8-12-4-3-5-14(9-12)17(24)25/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,19,26)(H,20,21)(H,22,23)(H,24,25)
InChIKeyLQZOOXPODJPDDL-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.96
Rot. Bonds9

About 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid

3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid (PubChem CID 177245283) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
PubChem CID177245283
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid
SMILESCC(C)NC(=O)ONC(=O)CCC(CC(=O)O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H24N2O7/c1-11(2)19-18(26)27-20-15(21)7-6-13(10-16(22)23)8-12-4-3-5-14(9-12)17(24)25/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,19,26)(H,20,21)(H,22,23)(H,24,25)
InChIKeyLQZOOXPODJPDDL-UHFFFAOYSA-N
XLogP1.96
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-formyl-5-oxo-5-(propanoyloxyamino)pentyl]benzoic acid
CID 134533353
3-[5-(2,2-dimethylpropanoyloxyamino)-2-formyl-5-oxopentyl]benzoic acid
CID 170126873
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]benzoic acid
CID 115596261
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
CID 68539848
3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
CID 10333181

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid?
The IUPAC name of 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid (CID 177245283) is 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid is CC(C)NC(=O)ONC(=O)CCC(CC(=O)O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid?
The InChIKey is LQZOOXPODJPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-11(2)19-18(26)27-20-15(21)7-6-13(10-16(22)23)8-12-4-3-5-14(9-12)17(24)25/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,19,26)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid?
3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)-5-oxo-5-(propan-2-ylcarbamoyloxyamino)pentyl]benzoic acid is sourced from PubChem (CID 177245283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).