6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid

C14H19N5O4 — CID 77179098

IUPAC6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
SMILES[N-]=[N+]=NN(C(=O)OCc1ccccc1)C(CCCCN)C(=O)O
InChIInChI=1S/C14H19N5O4/c15-9-5-4-8-12(13(20)21)19(18-17-16)14(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,20,21)
InChIKeyJTEDFOYUYRPPNN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.43
Rot. Bonds9

About 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid

6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid (PubChem CID 77179098) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
PubChem CID77179098
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
SMILES[N-]=[N+]=NN(C(=O)OCc1ccccc1)C(CCCCN)C(=O)O
InChIInChI=1S/C14H19N5O4/c15-9-5-4-8-12(13(20)21)19(18-17-16)14(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,20,21)
InChIKeyJTEDFOYUYRPPNN-UHFFFAOYSA-N
XLogP2.43
TPSA141.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
6-amino-2-[azido-(2,5-dioxopyrrol-1-yl)amino]hexanoic acid
CID 126572368
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate
CID 122228751

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid?
The IUPAC name of 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid (CID 77179098) is 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid is [N-]=[N+]=NN(C(=O)OCc1ccccc1)C(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid?
The InChIKey is JTEDFOYUYRPPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c15-9-5-4-8-12(13(20)21)19(18-17-16)14(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,20,21).
What are the key properties of 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid?
6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid is sourced from PubChem (CID 77179098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).