(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid

C23H26N6O4 — CID 169025051

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNc1nn[nH]n1)C(=O)O
InChIInChI=1S/C23H26N6O4/c1-29(20(21(30)31)12-6-7-13-24-22-25-27-28-26-22)23(32)33-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19-20H,6-7,12-14H2,1H3,(H,30,31)(H2,24,25,26,27,28)/t20-/m0/s1
InChIKeyTUVONGPRUMZVTO-FQEVSTJZSA-N
MW450.50 g/mol
LogP3.12
Rot. Bonds10

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid (PubChem CID 169025051) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid
PubChem CID169025051
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNc1nn[nH]n1)C(=O)O
InChIInChI=1S/C23H26N6O4/c1-29(20(21(30)31)12-6-7-13-24-22-25-27-28-26-22)23(32)33-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19-20H,6-7,12-14H2,1H3,(H,30,31)(H2,24,25,26,27,28)/t20-/m0/s1
InChIKeyTUVONGPRUMZVTO-FQEVSTJZSA-N
XLogP3.12
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid with MolForge

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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
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 138114651
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
CID 172994734
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid
CID 169025210
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2-oxopyrrolidin-1-yl)hexanoic acid
CID 169025356
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 177277665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid (CID 169025051) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNc1nn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid?
The InChIKey is TUVONGPRUMZVTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-29(20(21(30)31)12-6-7-13-24-22-25-27-28-26-22)23(32)33-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19/h2-5,8-11,19-20H,6-7,12-14H2,1H3,(H,30,31)(H2,24,25,26,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid has a molecular weight of 450.50 g/mol, XLogP of 3.12, 10 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-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid is sourced from PubChem (CID 169025051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).