4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate

C17H34N4O17S — CID 89081425

IUPAC4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate
SMILESO=C(NC(CSC(=O)OCCOCCON(O)O)C(=O)OCCCCON(O)O)OCCOCCON(O)O
InChIInChI=1S/C17H34N4O17S/c22-15(33-3-1-2-4-36-19(25)26)14(18-16(23)34-9-5-31-7-11-37-20(27)28)13-39-17(24)35-10-6-32-8-12-38-21(29)30/h14,25-30H,1-13H2,(H,18,23)
InChIKeyYDNGWXQNAWAEOO-UHFFFAOYSA-N
MW598.54 g/mol
LogP-0.66
Rot. Bonds24

About 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate

4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate (PubChem CID 89081425) has the molecular formula C17H34N4O17S and a molecular weight of 598.54 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate.

Molecular Properties

Compound Name4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate
PubChem CID89081425
Molecular FormulaC17H34N4O17S
Molecular Weight598.54 g/mol
Exact Mass598.16
IUPAC Name4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate
SMILESO=C(NC(CSC(=O)OCCOCCON(O)O)C(=O)OCCCCON(O)O)OCCOCCON(O)O
InChIInChI=1S/C17H34N4O17S/c22-15(33-3-1-2-4-36-19(25)26)14(18-16(23)34-9-5-31-7-11-37-20(27)28)13-39-17(24)35-10-6-32-8-12-38-21(29)30/h14,25-30H,1-13H2,(H,18,23)
InChIKeyYDNGWXQNAWAEOO-UHFFFAOYSA-N
XLogP-0.66
TPSA268.18 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dihydroxyamino)oxyethoxy]ethyl [2-amino-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propyl]sulfanylformate
CID 89081216
2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
CID 59287637
2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-methylpentanoic acid
CID 89255193
6-amino-2-[3-(dihydroxyamino)oxypropoxycarbonylamino]hexanoic acid
CID 89081480
5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid
CID 89081200
3-amino-4-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-4-oxobutanoic acid
CID 89081234
(2R)-3-[2-(2-methoxyethoxy)ethoxycarbonylsulfanyl]-2-methylpropanoic acid
CID 87267507
4-(dihydroxyamino)oxybutyl carbonochloridate
CID 89030759
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate?
The IUPAC name of 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate (CID 89081425) is 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate.
What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate?
The canonical SMILES for 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate is O=C(NC(CSC(=O)OCCOCCON(O)O)C(=O)OCCCCON(O)O)OCCOCCON(O)O.
What is the InChIKey of 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate?
The InChIKey is YDNGWXQNAWAEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O17S/c22-15(33-3-1-2-4-36-19(25)26)14(18-16(23)34-9-5-31-7-11-37-20(27)28)13-39-17(24)35-10-6-32-8-12-38-21(29)30/h14,25-30H,1-13H2,(H,18,23).
What are the key properties of 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate?
4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate has a molecular weight of 598.54 g/mol, XLogP of -0.66, 24 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)oxybutyl 2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylamino]-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonylsulfanyl]propanoate is sourced from PubChem (CID 89081425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).