2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid

C27H26N2O5 — CID 165486133

IUPAC2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid
SMILESCC(C)(CC(=O)Nc1ccccc1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O5/c1-27(2,15-24(30)28-23-14-8-7-13-21(23)25(31)32)29-26(33)34-16-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-14,22H,15-16H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyYTICSOHFJOTUTN-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.03
Rot. Bonds7

About 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid

2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid (PubChem CID 165486133) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid
PubChem CID165486133
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid
SMILESCC(C)(CC(=O)Nc1ccccc1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O5/c1-27(2,15-24(30)28-23-14-8-7-13-21(23)25(31)32)29-26(33)34-16-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-14,22H,15-16H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyYTICSOHFJOTUTN-UHFFFAOYSA-N
XLogP5.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid with MolForge

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
6-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylheptanoic acid
CID 165446886
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90762068
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
CID 127018509

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid (CID 165486133) is 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid is CC(C)(CC(=O)Nc1ccccc1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid?
The InChIKey is YTICSOHFJOTUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-27(2,15-24(30)28-23-14-8-7-13-21(23)25(31)32)29-26(33)34-16-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-14,22H,15-16H2,1-2H3,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid?
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 165486133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).