(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid

C21H22N4O4 — CID 172994734

IUPAC(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C21H22N4O4/c1-25(19(20(26)27)11-6-12-23-24-22)21(28)29-13-18-16-9-4-2-7-14(16)15-8-3-5-10-17(15)18/h2-5,7-10,18-19H,6,11-13H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyXHSXBLZJVFKSNE-IBGZPJMESA-N
MW394.43 g/mol
LogP4.41
Rot. Bonds8

About (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid

(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid (PubChem CID 172994734) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
PubChem CID172994734
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C21H22N4O4/c1-25(19(20(26)27)11-6-12-23-24-22)21(28)29-13-18-16-9-4-2-7-14(16)15-8-3-5-10-17(15)18/h2-5,7-10,18-19H,6,11-13H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyXHSXBLZJVFKSNE-IBGZPJMESA-N
XLogP4.41
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-methylsulfanylbutanoic acid
CID 57363978
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
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
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 177277451
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063

Frequently Asked Questions

What is the IUPAC name of (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid (CID 172994734) is (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid?
The InChIKey is XHSXBLZJVFKSNE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O4/c1-25(19(20(26)27)11-6-12-23-24-22)21(28)29-13-18-16-9-4-2-7-14(16)15-8-3-5-10-17(15)18/h2-5,7-10,18-19H,6,11-13H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid?
(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid has a molecular weight of 394.43 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid is sourced from PubChem (CID 172994734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).