3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate

C13H22N2O4 — CID 141221354

IUPAC3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate
SMILESC=C(/C=C(\CC(N)CC)C(N)=O)C(=O)OCCCO
InChIInChI=1S/C13H22N2O4/c1-3-11(14)8-10(12(15)17)7-9(2)13(18)19-6-4-5-16/h7,11,16H,2-6,8,14H2,1H3,(H2,15,17)/b10-7+
InChIKeyDGXOUJLTLRKXPU-JXMROGBWSA-N
MW270.33 g/mol
LogP0.01
Rot. Bonds9

About 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate

3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate (PubChem CID 141221354) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate.

Molecular Properties

Compound Name3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate
PubChem CID141221354
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate
SMILESC=C(/C=C(\CC(N)CC)C(N)=O)C(=O)OCCCO
InChIInChI=1S/C13H22N2O4/c1-3-11(14)8-10(12(15)17)7-9(2)13(18)19-6-4-5-16/h7,11,16H,2-6,8,14H2,1H3,(H2,15,17)/b10-7+
InChIKeyDGXOUJLTLRKXPU-JXMROGBWSA-N
XLogP0.01
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate
CID 139607663
4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88625821
3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
CID 54006247
4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate
CID 87522811
4-hydroxybutyl 2-aminoprop-2-enoate
CID 141230887
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
CID 140998471
3-hydroxypropyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 174525354
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-hexoxycarbonylpenta-2,4-dienoic acid
CID 54259097
3-hydroxypropyl 2-methylprop-2-enoate;3-methylideneoxiran-2-one
CID 174654040

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate?
The IUPAC name of 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate (CID 141221354) is 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate.
What is the SMILES notation for 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate?
The canonical SMILES for 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate is C=C(/C=C(\CC(N)CC)C(N)=O)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate?
The InChIKey is DGXOUJLTLRKXPU-JXMROGBWSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-11(14)8-10(12(15)17)7-9(2)13(18)19-6-4-5-16/h7,11,16H,2-6,8,14H2,1H3,(H2,15,17)/b10-7+.
What are the key properties of 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate?
3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate has a molecular weight of 270.33 g/mol, XLogP of 0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate is sourced from PubChem (CID 141221354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).