4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid

C18H26N2O10 — CID 89017081

IUPAC4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1cc(C(=O)O)ccc1OCCCON(O)O
InChIInChI=1S/C18H26N2O10/c1-18(2,3)30-17(24)19-8-7-15(21)29-14-11-12(16(22)23)5-6-13(14)27-9-4-10-28-20(25)26/h5-6,11,25-26H,4,7-10H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyAMKXNFXCKZGGPJ-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.99
Rot. Bonds11

About 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid

4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid (PubChem CID 89017081) has the molecular formula C18H26N2O10 and a molecular weight of 430.41 g/mol. Its IUPAC name is 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid
PubChem CID89017081
Molecular FormulaC18H26N2O10
Molecular Weight430.41 g/mol
Exact Mass430.16
IUPAC Name4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1cc(C(=O)O)ccc1OCCCON(O)O
InChIInChI=1S/C18H26N2O10/c1-18(2,3)30-17(24)19-8-7-15(21)29-14-11-12(16(22)23)5-6-13(14)27-9-4-10-28-20(25)26/h5-6,11,25-26H,4,7-10H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyAMKXNFXCKZGGPJ-UHFFFAOYSA-N
XLogP1.99
TPSA164.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
[2-[3-(dihydroxyamino)oxypropoxy]-5-formylphenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-2-yloxy)butanoate
CID 89017048
(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 9043385
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid
CID 67054465
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 55747253
(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66935344

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid?
The IUPAC name of 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid (CID 89017081) is 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid.
What is the SMILES notation for 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid?
The canonical SMILES for 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid is CC(C)(C)OC(=O)NCCC(=O)Oc1cc(C(=O)O)ccc1OCCCON(O)O.
What is the InChIKey of 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid?
The InChIKey is AMKXNFXCKZGGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O10/c1-18(2,3)30-17(24)19-8-7-15(21)29-14-11-12(16(22)23)5-6-13(14)27-9-4-10-28-20(25)26/h5-6,11,25-26H,4,7-10H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid?
4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid has a molecular weight of 430.41 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dihydroxyamino)oxypropoxy]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]benzoic acid is sourced from PubChem (CID 89017081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).