(2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid

C13H17N5O4 — CID 175456297

IUPAC(2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid
SMILES[N-]=[N+]=Nc1ccc(OC(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C13H17N5O4/c14-8-2-1-3-11(12(19)20)16-13(21)22-10-6-4-9(5-7-10)17-18-15/h4-7,11H,1-3,8,14H2,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyHMRZPOMMSONCKQ-NSHDSACASA-N
MW307.31 g/mol
LogP2.30
Rot. Bonds8

About (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid

(2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid (PubChem CID 175456297) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid
PubChem CID175456297
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name(2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid
SMILES[N-]=[N+]=Nc1ccc(OC(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C13H17N5O4/c14-8-2-1-3-11(12(19)20)16-13(21)22-10-6-4-9(5-7-10)17-18-15/h4-7,11H,1-3,8,14H2,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyHMRZPOMMSONCKQ-NSHDSACASA-N
XLogP2.30
TPSA150.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.30
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

(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960
(2R)-6-amino-2-(2-azidoethoxycarbonylamino)hexanoic acid
CID 156538701
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
6-amino-2-(2-diazohydrazinyl)hexanoic acid
CID 19973302
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
(2S)-6-amino-2-(phenoxyamino)hexanoic acid
CID 20593385
6-amino-2-[3-(dihydroxyamino)oxypropoxycarbonylamino]hexanoic acid
CID 89081480
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid (CID 175456297) is (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid is [N-]=[N+]=Nc1ccc(OC(=O)N[C@@H](CCCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid?
The InChIKey is HMRZPOMMSONCKQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N5O4/c14-8-2-1-3-11(12(19)20)16-13(21)22-10-6-4-9(5-7-10)17-18-15/h4-7,11H,1-3,8,14H2,(H,16,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid?
(2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-azidophenoxy)carbonylamino]hexanoic acid is sourced from PubChem (CID 175456297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).