5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate

C15H25N3O7 — CID 58695621

IUPAC5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate
SMILESC=CCOC(=O)C(CCC(=O)OC)NC(=O)C(COC)NC(=O)CN
InChIInChI=1S/C15H25N3O7/c1-4-7-25-15(22)10(5-6-13(20)24-3)18-14(21)11(9-23-2)17-12(19)8-16/h4,10-11H,1,5-9,16H2,2-3H3,(H,17,19)(H,18,21)
InChIKeyNMLCEYKCSMILOJ-UHFFFAOYSA-N
MW359.38 g/mol
LogP-1.76
Rot. Bonds12

About 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate

5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate (PubChem CID 58695621) has the molecular formula C15H25N3O7 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate
PubChem CID58695621
Molecular FormulaC15H25N3O7
Molecular Weight359.38 g/mol
Exact Mass359.17
IUPAC Name5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate
SMILESC=CCOC(=O)C(CCC(=O)OC)NC(=O)C(COC)NC(=O)CN
InChIInChI=1S/C15H25N3O7/c1-4-7-25-15(22)10(5-6-13(20)24-3)18-14(21)11(9-23-2)17-12(19)8-16/h4,10-11H,1,5-9,16H2,2-3H3,(H,17,19)(H,18,21)
InChIKeyNMLCEYKCSMILOJ-UHFFFAOYSA-N
XLogP-1.76
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate?
The IUPAC name of 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate (CID 58695621) is 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate?
The canonical SMILES for 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate is C=CCOC(=O)C(CCC(=O)OC)NC(=O)C(COC)NC(=O)CN.
What is the InChIKey of 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate?
The InChIKey is NMLCEYKCSMILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O7/c1-4-7-25-15(22)10(5-6-13(20)24-3)18-14(21)11(9-23-2)17-12(19)8-16/h4,10-11H,1,5-9,16H2,2-3H3,(H,17,19)(H,18,21).
What are the key properties of 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate?
5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate has a molecular weight of 359.38 g/mol, XLogP of -1.76, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-prop-2-enyl 2-[[2-[(2-aminoacetyl)amino]-3-methoxypropanoyl]amino]pentanedioate is sourced from PubChem (CID 58695621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).