methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate

C9H17N3O4 — CID 134270755

IUPACmethyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate
SMILESCOC(=O)CCN(CCN=O)CCNC=O
InChIInChI=1S/C9H17N3O4/c1-16-9(14)2-5-12(7-4-11-15)6-3-10-8-13/h8H,2-7H2,1H3,(H,10,13)
InChIKeyAJCJAMFKOBHGDX-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.64
Rot. Bonds10

About methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate

methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate (PubChem CID 134270755) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate
PubChem CID134270755
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Namemethyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate
SMILESCOC(=O)CCN(CCN=O)CCNC=O
InChIInChI=1S/C9H17N3O4/c1-16-9(14)2-5-12(7-4-11-15)6-3-10-8-13/h8H,2-7H2,1H3,(H,10,13)
InChIKeyAJCJAMFKOBHGDX-UHFFFAOYSA-N
XLogP-0.64
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 88970270
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[2-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)-propylamino]ethyl]amino]ethylamino]propanoate
CID 118011739
methyl 3-formamidopropanoate;methyl propanoate
CID 145171236
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl 6-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]hexanoate;methyl 6-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)-[2-[(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 159016954
methyl 3-[2-[bis(2-aminoethyl)amino]ethylamino]propanoate
CID 102046536
methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 134432785
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
methyl 3-[(2-formamidoacetyl)amino]propanoate
CID 127519438
methyl 3-[2-[4-[acetyl-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutyl]amino]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59248902
methyl 3-[3-[3-[3-[3-[bis[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propylamino]propyl-[3-[3-[bis(3-methoxy-3-oxopropyl)amino]propylamino]-3-oxopropyl]amino]propanoylamino]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 11804507

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate?
The IUPAC name of methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate (CID 134270755) is methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate is COC(=O)CCN(CCN=O)CCNC=O.
What is the InChIKey of methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate?
The InChIKey is AJCJAMFKOBHGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-16-9(14)2-5-12(7-4-11-15)6-3-10-8-13/h8H,2-7H2,1H3,(H,10,13).
What are the key properties of methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate?
methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate has a molecular weight of 231.25 g/mol, XLogP of -0.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-formamidoethyl(2-nitrosoethyl)amino]propanoate is sourced from PubChem (CID 134270755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).