5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid

C15H19NO7 — CID 139740995

IUPAC5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
SMILESCC(C)OC(=O)Nc1ccc(OC(=O)OC(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H19NO7/c1-8(2)21-14(19)16-10-5-6-12(11(7-10)13(17)18)23-15(20)22-9(3)4/h5-9H,1-4H3,(H,16,19)(H,17,18)
InChIKeyPYURUQXZAVSIPG-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.27
Rot. Bonds5

About 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid

5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid (PubChem CID 139740995) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
PubChem CID139740995
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
SMILESCC(C)OC(=O)Nc1ccc(OC(=O)OC(C)C)c(C(=O)O)c1
InChIInChI=1S/C15H19NO7/c1-8(2)21-14(19)16-10-5-6-12(11(7-10)13(17)18)23-15(20)22-9(3)4/h5-9H,1-4H3,(H,16,19)(H,17,18)
InChIKeyPYURUQXZAVSIPG-UHFFFAOYSA-N
XLogP3.27
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid
CID 139741129
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
propan-2-yl N-[3-methyl-5-(propan-2-yloxycarbonylamino)phenyl]carbamate
CID 137476904
propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656691
propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate
CID 166513639
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
2-[4-(propan-2-yloxycarbonylamino)phenoxy]acetic acid
CID 63772697
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
5-[(5-bromo-2-methoxybenzoyl)amino]-2-methylbenzoic acid
CID 17296186
2-[(3,4-diethoxyphenyl)carbamoyloxy]propanoic acid
CID 86079719
ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate
CID 175354339
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid?
The IUPAC name of 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid (CID 139740995) is 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid.
What is the SMILES notation for 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid?
The canonical SMILES for 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid is CC(C)OC(=O)Nc1ccc(OC(=O)OC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid?
The InChIKey is PYURUQXZAVSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7/c1-8(2)21-14(19)16-10-5-6-12(11(7-10)13(17)18)23-15(20)22-9(3)4/h5-9H,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid?
5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid has a molecular weight of 325.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid is sourced from PubChem (CID 139740995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).