(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid

C30H32N2O8 — CID 14442897

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid
SMILESCOc1cc(OC)c(CNC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1
InChIInChI=1S/C30H32N2O8/c1-37-18-14-26(38-2)23(27(15-18)39-3)16-31-28(33)13-12-25(29(34)35)32-30(36)40-17-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)24/h4-11,14-15,24-25H,12-13,16-17H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)/t25-/m0/s1
InChIKeyORRRSRMARPWARV-VWLOTQADSA-N
MW548.59 g/mol
LogP4.10
Rot. Bonds12

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid (PubChem CID 14442897) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid
PubChem CID14442897
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid
SMILESCOc1cc(OC)c(CNC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1
InChIInChI=1S/C30H32N2O8/c1-37-18-14-26(38-2)23(27(15-18)39-3)16-31-28(33)13-12-25(29(34)35)32-30(36)40-17-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)24/h4-11,14-15,24-25H,12-13,16-17H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)/t25-/m0/s1
InChIKeyORRRSRMARPWARV-VWLOTQADSA-N
XLogP4.10
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-2-benzyl-5-(2,4-dimethoxyphenyl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 16052403
5-(4-(9-Fluorenylmethyloxycarbonyl)aminomethyl-3,5-dimethoxyphenoxy)valeric acid
CID 130773
US9872852, Example 185
CID 117941616
US9872852, Example 186
CID 121460128
US9872852, Example 189
CID 121460130
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 10885274
Fmoc-N-(2,4-dimethoxybenzyl)-Gly-OH
CID 10742066
(S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxo-2H-chromen-4-YL)-propionic acid
CID 11397585
2-(((9H-fluoren-9-ylmethoxy)carbonyl)amino)-2-(4-methoxyphenyl)acetic acid
CID 16244030
N-Fmoc-N-(2,4,6-trimethoxybenzyl)glycine
CID 56777269
(S)-N-alpha-(9-Fluorenylmethyloxycarbonyl)-2-methoxy-phenylalanine (Fmoc-L-Phe(2-OMe)-OH)
CID 57375613
(2R,3S,4S)-N-(4-((N-((Benzyloxy)carbonyl)valyl)amino)-3-hydroxy-2-(4-methoxy-benzylamino)-5-phenylpentanoyl)valine 2,4-dimethoxybenzylamide
CID 462230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid (CID 14442897) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid is COc1cc(OC)c(CNC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid?
The InChIKey is ORRRSRMARPWARV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-37-18-14-26(38-2)23(27(15-18)39-3)16-31-28(33)13-12-25(29(34)35)32-30(36)40-17-24-21-10-6-4-8-19(21)20-9-5-7-11-22(20)24/h4-11,14-15,24-25H,12-13,16-17H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid has a molecular weight of 548.59 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 14442897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).