(4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione

C18H34N4O4 — CID 163764049

IUPAC(4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione
SMILESCC(C)N[C@@H](CCC(=O)CCCOCCOCCN=[N+]=[N-])C(=O)C(C)C
InChIInChI=1S/C18H34N4O4/c1-14(2)18(24)17(21-15(3)4)8-7-16(23)6-5-10-25-12-13-26-11-9-20-22-19/h14-15,17,21H,5-13H2,1-4H3/t17-/m0/s1
InChIKeySHTUYBCWLVMYNF-KRWDZBQOSA-N
MW370.49 g/mol
LogP3.05
Rot. Bonds17

About (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione

(4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione (PubChem CID 163764049) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione.

Molecular Properties

Compound Name(4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione
PubChem CID163764049
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Name(4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione
SMILESCC(C)N[C@@H](CCC(=O)CCCOCCOCCN=[N+]=[N-])C(=O)C(C)C
InChIInChI=1S/C18H34N4O4/c1-14(2)18(24)17(21-15(3)4)8-7-16(23)6-5-10-25-12-13-26-11-9-20-22-19/h14-15,17,21H,5-13H2,1-4H3/t17-/m0/s1
InChIKeySHTUYBCWLVMYNF-KRWDZBQOSA-N
XLogP3.05
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2-azidoethoxy)-7-methyloctan-4-one
CID 163475475
1-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-7-trimethylsilylheptan-4-one
CID 161416676
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
CID 157229574
5-(2-azidoethoxy)pentan-2-one
CID 167591449
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
5-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
CID 165031768
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
1-(2-azidoethoxy)-4-methylpentane
CID 130288053
(5S)-1,11-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylundecane-4,8-dione
CID 162006820
4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butan-2-one
CID 170113917
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-7-methyl-6-oxo-5-(propan-2-ylamino)octyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 176584355
16-[[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-[5-[2-(2-azidoethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-(2-azidoethylamino)-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid;16-[[4-[2-[2-[5-[2-[2-(2-azidoethylamino)-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 164996939

Frequently Asked Questions

What is the IUPAC name of (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione?
The IUPAC name of (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione (CID 163764049) is (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione.
What is the SMILES notation for (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione?
The canonical SMILES for (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione is CC(C)N[C@@H](CCC(=O)CCCOCCOCCN=[N+]=[N-])C(=O)C(C)C.
What is the InChIKey of (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione?
The InChIKey is SHTUYBCWLVMYNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H34N4O4/c1-14(2)18(24)17(21-15(3)4)8-7-16(23)6-5-10-25-12-13-26-11-9-20-22-19/h14-15,17,21H,5-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione?
(4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione has a molecular weight of 370.49 g/mol, XLogP of 3.05, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-10-[2-(2-azidoethoxy)ethoxy]-2-methyl-4-(propan-2-ylamino)decane-3,7-dione is sourced from PubChem (CID 163764049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).