2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid

C32H28N2O6 — CID 165469749

IUPAC2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid
SMILESCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C32H28N2O6/c1-39-29-17-22(15-16-27(29)31(37)34(19-30(35)36)18-21-9-3-2-4-10-21)33-32(38)40-20-28-25-13-7-5-11-23(25)24-12-6-8-14-26(24)28/h2-17,28H,18-20H2,1H3,(H,33,38)(H,35,36)
InChIKeyMPURQPQFIYYHNJ-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.78
Rot. Bonds9

About 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid

2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid (PubChem CID 165469749) has the molecular formula C32H28N2O6 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid
PubChem CID165469749
Molecular FormulaC32H28N2O6
Molecular Weight536.58 g/mol
Exact Mass536.19
IUPAC Name2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid
SMILESCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C32H28N2O6/c1-39-29-17-22(15-16-27(29)31(37)34(19-30(35)36)18-21-9-3-2-4-10-21)33-32(38)40-20-28-25-13-7-5-11-23(25)24-12-6-8-14-26(24)28/h2-17,28H,18-20H2,1H3,(H,33,38)(H,35,36)
InChIKeyMPURQPQFIYYHNJ-UHFFFAOYSA-N
XLogP5.78
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodobenzoyl]amino]acetic acid
CID 165456818
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
N-benzyl-2,4-dimethoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4624634
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid
CID 127255452
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid
CID 165446804
4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68762660
9H-fluoren-9-ylmethyl N-[[4-[(3,4-dimethoxyphenyl)methyl-methylcarbamoyl]phenyl]methyl]carbamate
CID 59704031
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid (CID 165469749) is 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid is COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)N(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid?
The InChIKey is MPURQPQFIYYHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6/c1-39-29-17-22(15-16-27(29)31(37)34(19-30(35)36)18-21-9-3-2-4-10-21)33-32(38)40-20-28-25-13-7-5-11-23(25)24-12-6-8-14-26(24)28/h2-17,28H,18-20H2,1H3,(H,33,38)(H,35,36).
What are the key properties of 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid?
2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid has a molecular weight of 536.58 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybenzoyl]amino]acetic acid is sourced from PubChem (CID 165469749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).