(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid

C15H18FN5O3 — CID 175931158

IUPAC(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)n1cc(-c2ccc(F)cc2)nn1)C(=O)O
InChIInChI=1S/C15H18FN5O3/c16-11-6-4-10(5-7-11)13-9-21(20-19-13)15(24)18-12(14(22)23)3-1-2-8-17/h4-7,9,12H,1-3,8,17H2,(H,18,24)(H,22,23)/t12-/m0/s1
InChIKeyRNDIJGKHEMLKAB-LBPRGKRZSA-N
MW335.34 g/mol
LogP1.22
Rot. Bonds7

About (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid (PubChem CID 175931158) has the molecular formula C15H18FN5O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid
PubChem CID175931158
Molecular FormulaC15H18FN5O3
Molecular Weight335.34 g/mol
Exact Mass335.14
IUPAC Name(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)n1cc(-c2ccc(F)cc2)nn1)C(=O)O
InChIInChI=1S/C15H18FN5O3/c16-11-6-4-10(5-7-11)13-9-21(20-19-13)15(24)18-12(14(22)23)3-1-2-8-17/h4-7,9,12H,1-3,8,17H2,(H,18,24)(H,22,23)/t12-/m0/s1
InChIKeyRNDIJGKHEMLKAB-LBPRGKRZSA-N
XLogP1.22
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid
CID 69109669
(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid
CID 155490101
6-amino-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]hexanoic acid
CID 69169193
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 118343436
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-6-amino-2-[[4-(5-methylfuran-2-yl)triazole-2-carbonyl]amino]hexanoic acid
CID 175931153
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid (CID 175931158) is (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)n1cc(-c2ccc(F)cc2)nn1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid?
The InChIKey is RNDIJGKHEMLKAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18FN5O3/c16-11-6-4-10(5-7-11)13-9-21(20-19-13)15(24)18-12(14(22)23)3-1-2-8-17/h4-7,9,12H,1-3,8,17H2,(H,18,24)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 175931158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).