2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid

C20H19NO7 — CID 167111852

IUPAC2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(C=O)cc2C(=O)O)cc1C(=O)O
InChIInChI=1S/C20H19NO7/c1-20(2,3)28-19(27)21-16-7-5-12(9-15(16)18(25)26)13-6-4-11(10-22)8-14(13)17(23)24/h4-10H,1-3H3,(H,21,27)(H,23,24)(H,25,26)
InChIKeyNVOQFCYDTHYLOG-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.91
Rot. Bonds5

About 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid

2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid (PubChem CID 167111852) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid.

Molecular Properties

Compound Name2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid
PubChem CID167111852
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(C=O)cc2C(=O)O)cc1C(=O)O
InChIInChI=1S/C20H19NO7/c1-20(2,3)28-19(27)21-16-7-5-12(9-15(16)18(25)26)13-6-4-11(10-22)8-14(13)17(23)24/h4-10H,1-3H3,(H,21,27)(H,23,24)(H,25,26)
InChIKeyNVOQFCYDTHYLOG-UHFFFAOYSA-N
XLogP3.91
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(5-formyl-2-propan-2-ylsulfanylphenyl)carbamate
CID 84815539
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate
CID 172603546
5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53228883
benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 87950285
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973

Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid?
The IUPAC name of 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid (CID 167111852) is 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid.
What is the SMILES notation for 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid?
The canonical SMILES for 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C=O)cc2C(=O)O)cc1C(=O)O.
What is the InChIKey of 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid?
The InChIKey is NVOQFCYDTHYLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-20(2,3)28-19(27)21-16-7-5-12(9-15(16)18(25)26)13-6-4-11(10-22)8-14(13)17(23)24/h4-10H,1-3H3,(H,21,27)(H,23,24)(H,25,26).
What are the key properties of 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid?
2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid has a molecular weight of 385.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid is sourced from PubChem (CID 167111852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).