2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid

C31H25IN2O5 — CID 165456818

IUPAC2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)c1cc(I)cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H25IN2O5/c32-22-14-21(30(37)34(18-29(35)36)17-20-8-2-1-3-9-20)15-23(16-22)33-31(38)39-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-16,28H,17-19H2,(H,33,38)(H,35,36)
InChIKeyULJCYWDGZHRRHP-UHFFFAOYSA-N
MW632.45 g/mol
LogP6.38
Rot. Bonds8

About 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid

2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid (PubChem CID 165456818) has the molecular formula C31H25IN2O5 and a molecular weight of 632.45 g/mol. Its IUPAC name is 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid
PubChem CID165456818
Molecular FormulaC31H25IN2O5
Molecular Weight632.45 g/mol
Exact Mass632.08
IUPAC Name2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)c1cc(I)cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H25IN2O5/c32-22-14-21(30(37)34(18-29(35)36)17-20-8-2-1-3-9-20)15-23(16-22)33-31(38)39-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-16,28H,17-19H2,(H,33,38)(H,35,36)
InChIKeyULJCYWDGZHRRHP-UHFFFAOYSA-N
XLogP6.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.45
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid
CID 165469749
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
3-dimethylphosphoryl-5-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 155823318
9H-fluoren-9-ylmethyl N-[3-amino-5-(hydroxymethyl)phenyl]carbamate
CID 130985765
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methoxyphenyl)methyl]benzoic acid
CID 11655926
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
5-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]amino]pentanoic acid
CID 165343448
9H-fluoren-9-ylmethyl N-[(2S)-1-[3-carbamoyl-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10795782
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid (CID 165456818) is 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)c1cc(I)cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid?
The InChIKey is ULJCYWDGZHRRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25IN2O5/c32-22-14-21(30(37)34(18-29(35)36)17-20-8-2-1-3-9-20)15-23(16-22)33-31(38)39-19-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-16,28H,17-19H2,(H,33,38)(H,35,36).
What are the key properties of 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid?
2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid has a molecular weight of 632.45 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid is sourced from PubChem (CID 165456818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).