(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid

C26H30N2O5 — CID 169025356

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN1CCCC1=O)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-27(23(25(30)31)13-6-7-15-28-16-8-14-24(28)29)26(32)33-17-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,22-23H,6-8,13-17H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyYRNAFAVQXBTTFP-QHCPKHFHSA-N
MW450.54 g/mol
LogP4.11
Rot. Bonds9

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid (PubChem CID 169025356) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid
PubChem CID169025356
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN1CCCC1=O)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-27(23(25(30)31)13-6-7-15-28-16-8-14-24(28)29)26(32)33-17-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,22-23H,6-8,13-17H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyYRNAFAVQXBTTFP-QHCPKHFHSA-N
XLogP4.11
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-ylbutanoic acid
CID 146471451
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 138114651
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid
CID 169025051
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoic acid
CID 163162428
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid (CID 169025356) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCN1CCCC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid?
The InChIKey is YRNAFAVQXBTTFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-27(23(25(30)31)13-6-7-15-28-16-8-14-24(28)29)26(32)33-17-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,22-23H,6-8,13-17H2,1H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid has a molecular weight of 450.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 169025356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).