2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile

C23H43N3O9 — CID 160966622

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile
SMILESC=CC#N.CC(=O)CCOCC(N)(COCCC(C)=O)COCCC(C)=O.NC(CO)(CO)CO
InChIInChI=1S/C16H29NO6.C4H11NO3.C3H3N/c1-13(18)4-7-21-10-16(17,11-22-8-5-14(2)19)12-23-9-6-15(3)20;5-4(1-6,2-7)3-8;1-2-3-4/h4-12,17H2,1-3H3;6-8H,1-3,5H2;2H,1H2
InChIKeySXSBLSNRNNOKBL-UHFFFAOYSA-N
MW505.61 g/mol
LogP-0.97
Rot. Bonds18

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile (PubChem CID 160966622) has the molecular formula C23H43N3O9 and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile
PubChem CID160966622
Molecular FormulaC23H43N3O9
Molecular Weight505.61 g/mol
Exact Mass505.30
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile
SMILESC=CC#N.CC(=O)CCOCC(N)(COCCC(C)=O)COCCC(C)=O.NC(CO)(CO)CO
InChIInChI=1S/C16H29NO6.C4H11NO3.C3H3N/c1-13(18)4-7-21-10-16(17,11-22-8-5-14(2)19)12-23-9-6-15(3)20;5-4(1-6,2-7)3-8;1-2-3-4/h4-12,17H2,1-3H3;6-8H,1-3,5H2;2H,1H2
InChIKeySXSBLSNRNNOKBL-UHFFFAOYSA-N
XLogP-0.97
TPSA215.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile with MolForge

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Related Compounds

ethyl 3-[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]propanoate
CID 23243813
3-[2-[(3-amino-3-oxopropoxy)methyl]-2-methyl-3-(3-oxobutoxy)propoxy]propanamide
CID 167044215
CID 157344657
CID 157344657
acetic acid;prop-2-enenitrile
CID 87100572
3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 146640391
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-one
CID 71329199
4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 153276611
1-hydroxy-5-(3-oxobutoxy)pentan-3-one
CID 90975845
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
4-[2-(2-ethoxyethoxy)ethoxy]butan-2-one
CID 90132734
4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]butan-2-one
CID 59109167
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane
CID 173172748

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile (CID 160966622) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile is C=CC#N.CC(=O)CCOCC(N)(COCCC(C)=O)COCCC(C)=O.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile?
The InChIKey is SXSBLSNRNNOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6.C4H11NO3.C3H3N/c1-13(18)4-7-21-10-16(17,11-22-8-5-14(2)19)12-23-9-6-15(3)20;5-4(1-6,2-7)3-8;1-2-3-4/h4-12,17H2,1-3H3;6-8H,1-3,5H2;2H,1H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile?
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile has a molecular weight of 505.61 g/mol, XLogP of -0.97, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[2-amino-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]butan-2-one;prop-2-enenitrile is sourced from PubChem (CID 160966622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).