4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid

C23H21N3O4 — CID 142685185

IUPAC4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
SMILESCNc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1N
InChIInChI=1S/C23H21N3O4/c1-25-21-10-17(22(27)28)20(11-19(21)24)26-23(29)30-12-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-11,18,25H,12,24H2,1H3,(H,26,29)(H,27,28)
InChIKeyBUZDHSSVZZUBRS-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.37
Rot. Bonds5

About 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid

4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid (PubChem CID 142685185) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
PubChem CID142685185
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
SMILESCNc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1N
InChIInChI=1S/C23H21N3O4/c1-25-21-10-17(22(27)28)20(11-19(21)24)26-23(29)30-12-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-11,18,25H,12,24H2,1H3,(H,26,29)(H,27,28)
InChIKeyBUZDHSSVZZUBRS-UHFFFAOYSA-N
XLogP4.37
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 165492389
4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
CID 127018509
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(methylamino)benzoic acid
CID 56923983
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid?
The IUPAC name of 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid (CID 142685185) is 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid is CNc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1N.
What is the InChIKey of 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid?
The InChIKey is BUZDHSSVZZUBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-25-21-10-17(22(27)28)20(11-19(21)24)26-23(29)30-12-18-15-8-4-2-6-13(15)14-7-3-5-9-16(14)18/h2-11,18,25H,12,24H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid?
4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid is sourced from PubChem (CID 142685185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).