4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

C30H32N2O6 — CID 118340093

IUPAC4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(CNC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C30H32N2O6/c1-18-13-19(14-20(26(18)27(33)34)16-32-29(36)38-30(2,3)4)15-31-28(35)37-17-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-14,25H,15-17H2,1-4H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyGOOZUDOWXHLCOW-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.76
Rot. Bonds7

About 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (PubChem CID 118340093) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
PubChem CID118340093
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(CNC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C30H32N2O6/c1-18-13-19(14-20(26(18)27(33)34)16-32-29(36)38-30(2,3)4)15-31-28(35)37-17-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-14,25H,15-17H2,1-4H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyGOOZUDOWXHLCOW-UHFFFAOYSA-N
XLogP5.76
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid with MolForge

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Related Compounds

5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate
CID 59988350
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid
CID 138005991
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 165458160
(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 58671512
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756

Frequently Asked Questions

What is the IUPAC name of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The IUPAC name of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (CID 118340093) is 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is Cc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(CNC(=O)OC(C)(C)C)c1C(=O)O.
What is the InChIKey of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The InChIKey is GOOZUDOWXHLCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-18-13-19(14-20(26(18)27(33)34)16-32-29(36)38-30(2,3)4)15-31-28(35)37-17-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-14,25H,15-17H2,1-4H3,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid has a molecular weight of 516.59 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 118340093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).