methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate

C22H28N4O4 — CID 86753934

IUPACmethyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate
SMILESCOC(=O)C(NC(=O)CCCCCCN=[N+]=[N-])O[C@@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C22H28N4O4/c1-16(18-13-12-17-9-6-7-10-19(17)15-18)30-21(22(28)29-2)25-20(27)11-5-3-4-8-14-24-26-23/h6-7,9-10,12-13,15-16,21H,3-5,8,11,14H2,1-2H3,(H,25,27)/t16-,21?/m0/s1
InChIKeyAPOCDDSTXYULKK-BJQOMGFOSA-N
MW412.49 g/mol
LogP4.79
Rot. Bonds12

About methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate

methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate (PubChem CID 86753934) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate
PubChem CID86753934
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namemethyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate
SMILESCOC(=O)C(NC(=O)CCCCCCN=[N+]=[N-])O[C@@H](C)c1ccc2ccccc2c1
InChIInChI=1S/C22H28N4O4/c1-16(18-13-12-17-9-6-7-10-19(17)15-18)30-21(22(28)29-2)25-20(27)11-5-3-4-8-14-24-26-23/h6-7,9-10,12-13,15-16,21H,3-5,8,11,14H2,1-2H3,(H,25,27)/t16-,21?/m0/s1
InChIKeyAPOCDDSTXYULKK-BJQOMGFOSA-N
XLogP4.79
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid
CID 101093773
6-azido-N-propan-2-ylhexanamide
CID 151413918
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
1-methoxy-1-[(1R)-1-naphthalen-2-ylethoxy]butan-2-one
CID 101017960
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
9-azido-N-(4-phenoxyphenyl)nonanamide
CID 44817916
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164
12-azido-N-benzyldodecanamide
CID 19611794
2-methoxy-N-(1-naphthalen-2-ylethyl)acetamide
CID 43011314
N-(3-azidopropyl)-2-naphthalen-2-ylacetamide
CID 61343834

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate?
The IUPAC name of methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate (CID 86753934) is methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate.
What is the SMILES notation for methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate?
The canonical SMILES for methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate is COC(=O)C(NC(=O)CCCCCCN=[N+]=[N-])O[C@@H](C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate?
The InChIKey is APOCDDSTXYULKK-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16(18-13-12-17-9-6-7-10-19(17)15-18)30-21(22(28)29-2)25-20(27)11-5-3-4-8-14-24-26-23/h6-7,9-10,12-13,15-16,21H,3-5,8,11,14H2,1-2H3,(H,25,27)/t16-,21?/m0/s1.
What are the key properties of methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate?
methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate has a molecular weight of 412.49 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-azidoheptanoylamino)-2-[(1S)-1-naphthalen-2-ylethoxy]acetate is sourced from PubChem (CID 86753934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).