(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride

C14H20ClN5O4 — CID 145168958

IUPAC(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride
SMILESCl.[N-]=[N+]=Nc1ccc(COC(=O)C(N)CCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19N5O4.ClH/c15-11(13(20)21)2-1-3-12(16)14(22)23-8-9-4-6-10(7-5-9)18-19-17;/h4-7,11-12H,1-3,8,15-16H2,(H,20,21);1H/t11-,12?;/m0./s1
InChIKeyMTZUGQPYIIJOBI-YLIVSKOQSA-N
MW357.80 g/mol
LogP2.00
Rot. Bonds9

About (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride

(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride (PubChem CID 145168958) has the molecular formula C14H20ClN5O4 and a molecular weight of 357.80 g/mol. Its IUPAC name is (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride
PubChem CID145168958
Molecular FormulaC14H20ClN5O4
Molecular Weight357.80 g/mol
Exact Mass357.12
IUPAC Name(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride
SMILESCl.[N-]=[N+]=Nc1ccc(COC(=O)C(N)CCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H19N5O4.ClH/c15-11(13(20)21)2-1-3-12(16)14(22)23-8-9-4-6-10(7-5-9)18-19-17;/h4-7,11-12H,1-3,8,15-16H2,(H,20,21);1H/t11-,12?;/m0./s1
InChIKeyMTZUGQPYIIJOBI-YLIVSKOQSA-N
XLogP2.00
TPSA164.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
2-amino-7-(4-azidophenyl)-7-oxoheptanoic acid
CID 150421848
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl 2-(4-azidophenyl)-3-methylbutanoate
CID 12798026
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid
CID 139616232
benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride
CID 69483469
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122705997
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
(4-ethenylphenyl)methyl 4-azidobenzoate
CID 138593704
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride?
The IUPAC name of (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride (CID 145168958) is (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride?
The canonical SMILES for (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride is Cl.[N-]=[N+]=Nc1ccc(COC(=O)C(N)CCC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride?
The InChIKey is MTZUGQPYIIJOBI-YLIVSKOQSA-N. The full InChI is InChI=1S/C14H19N5O4.ClH/c15-11(13(20)21)2-1-3-12(16)14(22)23-8-9-4-6-10(7-5-9)18-19-17;/h4-7,11-12H,1-3,8,15-16H2,(H,20,21);1H/t11-,12?;/m0./s1.
What are the key properties of (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride?
(2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride has a molecular weight of 357.80 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoic acid;hydrochloride is sourced from PubChem (CID 145168958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).