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

C26H24N2O5S — CID 132530079

IUPAC4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid
SMILESO=C(NCC(=O)N(CCS)c1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O5S/c29-24(28(13-14-34)18-11-9-17(10-12-18)25(30)31)15-27-26(32)33-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23,34H,13-16H2,(H,27,32)(H,30,31)
InChIKeyALBLQRDACHFDBC-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.19
Rot. Bonds8

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

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid (PubChem CID 132530079) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid
PubChem CID132530079
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid
SMILESO=C(NCC(=O)N(CCS)c1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O5S/c29-24(28(13-14-34)18-11-9-17(10-12-18)25(30)31)15-27-26(32)33-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23,34H,13-16H2,(H,27,32)(H,30,31)
InChIKeyALBLQRDACHFDBC-UHFFFAOYSA-N
XLogP4.19
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate
CID 102281212
4-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopropyl]amino]benzoic acid
CID 66966516
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
ethyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxybenzoate
CID 101132857
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
CID 163894219
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid
CID 138005991
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
[2-[benzyl-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]amino]-2-oxoethyl]carbamic acid
CID 69228699
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid?
The IUPAC name of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid (CID 132530079) is 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid.
What is the SMILES notation for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid?
The canonical SMILES for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid is O=C(NCC(=O)N(CCS)c1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid?
The InChIKey is ALBLQRDACHFDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c29-24(28(13-14-34)18-11-9-17(10-12-18)25(30)31)15-27-26(32)33-16-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,23,34H,13-16H2,(H,27,32)(H,30,31).
What are the key properties of 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid?
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid has a molecular weight of 476.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid is sourced from PubChem (CID 132530079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).