2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid

C28H29NO7 — CID 155487047

IUPAC2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(OC)cc1CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H29NO7/c1-33-24-14-26(35-3)25(34-2)13-17(24)12-18(27(30)31)15-29-28(32)36-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,13-14,18,23H,12,15-16H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyOIGNRWOEHSHLJA-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.49
Rot. Bonds10

About 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid

2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 155487047) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid
PubChem CID155487047
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(OC)cc1CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H29NO7/c1-33-24-14-26(35-3)25(34-2)13-17(24)12-18(27(30)31)15-29-28(32)36-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,13-14,18,23H,12,15-16H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyOIGNRWOEHSHLJA-UHFFFAOYSA-N
XLogP4.49
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 156757873
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 170899360
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 165471628
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
CID 170835112
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768

Frequently Asked Questions

What is the IUPAC name of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid (CID 155487047) is 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid is COc1cc(OC)c(OC)cc1CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is OIGNRWOEHSHLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-33-24-14-26(35-3)25(34-2)13-17(24)12-18(27(30)31)15-29-28(32)36-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,13-14,18,23H,12,15-16H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid?
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 491.54 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 155487047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).