2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid

C24H19ClN2O5 — CID 67019869

IUPAC2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
SMILESNc1c(C(=O)O)ccc(C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Cl
InChIInChI=1S/C24H19ClN2O5/c25-21-17(9-10-18(22(21)26)23(29)30)20(28)11-27-24(31)32-12-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19H,11-12,26H2,(H,27,31)(H,29,30)
InChIKeyHUYCHGAWBIQEIP-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.34
Rot. Bonds6

About 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid

2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid (PubChem CID 67019869) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
PubChem CID67019869
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
SMILESNc1c(C(=O)O)ccc(C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Cl
InChIInChI=1S/C24H19ClN2O5/c25-21-17(9-10-18(22(21)26)23(29)30)20(28)11-27-24(31)32-12-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19H,11-12,26H2,(H,27,31)(H,29,30)
InChIKeyHUYCHGAWBIQEIP-UHFFFAOYSA-N
XLogP4.34
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
CID 163894219
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 121233561
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid
CID 66966516
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid?
The IUPAC name of 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid (CID 67019869) is 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid.
What is the SMILES notation for 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid?
The canonical SMILES for 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid is Nc1c(C(=O)O)ccc(C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)c1Cl.
What is the InChIKey of 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid?
The InChIKey is HUYCHGAWBIQEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c25-21-17(9-10-18(22(21)26)23(29)30)20(28)11-27-24(31)32-12-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19H,11-12,26H2,(H,27,31)(H,29,30).
What are the key properties of 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid?
2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid has a molecular weight of 450.88 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid is sourced from PubChem (CID 67019869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).