(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride

C14H20ClN5O4 — CID 122705997

IUPAC(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
SMILESCl.[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C14H19N5O4.ClH/c15-11(13(20)21)6-3-4-8-17-14(22)23-9-10-5-1-2-7-12(10)18-19-16;/h1-2,5,7,11H,3-4,6,8-9,15H2,(H,17,22)(H,20,21);1H/t11-;/m0./s1
InChIKeyJTXGXTOOHZYZDP-MERQFXBCSA-N
MW357.80 g/mol
LogP2.86
Rot. Bonds9

About (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride

(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride (PubChem CID 122705997) has the molecular formula C14H20ClN5O4 and a molecular weight of 357.80 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
PubChem CID122705997
Molecular FormulaC14H20ClN5O4
Molecular Weight357.80 g/mol
Exact Mass357.12
IUPAC Name(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
SMILESCl.[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C14H19N5O4.ClH/c15-11(13(20)21)6-3-4-8-17-14(22)23-9-10-5-1-2-7-12(10)18-19-16;/h1-2,5,7,11H,3-4,6,8-9,15H2,(H,17,22)(H,20,21);1H/t11-;/m0./s1
InChIKeyJTXGXTOOHZYZDP-MERQFXBCSA-N
XLogP2.86
TPSA150.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.86
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
CID 89499050
(2S)-2-amino-6-[[2-(aminodiazenyl)phenyl]methoxycarbonylamino]hexanoic acid
CID 102597435
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
CID 122607486
2-amino-6-[(2-ethynylphenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 138585760
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-4-(2-azidophenyl)butanoic acid
CID 172530036
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-amino-6-(2-azidoethylperoxycarbonylamino)hexanoic acid
CID 141454494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride (CID 122705997) is (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride is Cl.[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
The InChIKey is JTXGXTOOHZYZDP-MERQFXBCSA-N. The full InChI is InChI=1S/C14H19N5O4.ClH/c15-11(13(20)21)6-3-4-8-17-14(22)23-9-10-5-1-2-7-12(10)18-19-16;/h1-2,5,7,11H,3-4,6,8-9,15H2,(H,17,22)(H,20,21);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride?
(2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride has a molecular weight of 357.80 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride is sourced from PubChem (CID 122705997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).