1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate

C19H31N3O11 — CID 89081185

IUPAC1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate
SMILESCC(OC(=O)OCCCCC(CON(O)O)ON(O)O)OC(=O)C(N)CCc1ccccc1
InChIInChI=1S/C19H31N3O11/c1-14(31-18(23)17(20)11-10-15-7-3-2-4-8-15)32-19(24)29-12-6-5-9-16(33-22(27)28)13-30-21(25)26/h2-4,7-8,14,16-17,25-28H,5-6,9-13,20H2,1H3
InChIKeyLCKGLZHHJYZMDW-UHFFFAOYSA-N
MW477.47 g/mol
LogP1.55
Rot. Bonds16

About 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate

1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate (PubChem CID 89081185) has the molecular formula C19H31N3O11 and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate.

Molecular Properties

Compound Name1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate
PubChem CID89081185
Molecular FormulaC19H31N3O11
Molecular Weight477.47 g/mol
Exact Mass477.20
IUPAC Name1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate
SMILESCC(OC(=O)OCCCCC(CON(O)O)ON(O)O)OC(=O)C(N)CCc1ccccc1
InChIInChI=1S/C19H31N3O11/c1-14(31-18(23)17(20)11-10-15-7-3-2-4-8-15)32-19(24)29-12-6-5-9-16(33-22(27)28)13-30-21(25)26/h2-4,7-8,14,16-17,25-28H,5-6,9-13,20H2,1H3
InChIKeyLCKGLZHHJYZMDW-UHFFFAOYSA-N
XLogP1.55
TPSA193.71 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate
CID 77488475
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
3-amino-5-phenylpentan-2-one;propane
CID 143988472
methyl 2-amino-6-phenylhexanoate
CID 76830671
1-iodoethyl 2-phenylethyl carbonate
CID 23449049
5-(dihydroxyamino)oxyhexyl propan-2-yl carbonate
CID 89005665
3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
CID 67623648
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate?
The IUPAC name of 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate (CID 89081185) is 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate.
What is the SMILES notation for 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate?
The canonical SMILES for 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate is CC(OC(=O)OCCCCC(CON(O)O)ON(O)O)OC(=O)C(N)CCc1ccccc1.
What is the InChIKey of 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate?
The InChIKey is LCKGLZHHJYZMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O11/c1-14(31-18(23)17(20)11-10-15-7-3-2-4-8-15)32-19(24)29-12-6-5-9-16(33-22(27)28)13-30-21(25)26/h2-4,7-8,14,16-17,25-28H,5-6,9-13,20H2,1H3.
What are the key properties of 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate?
1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate has a molecular weight of 477.47 g/mol, XLogP of 1.55, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate is sourced from PubChem (CID 89081185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).