2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid

C10H16N2O5 — CID 87206701

IUPAC2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid
SMILESC=C(C)C(=O)NCCCNC(C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(2)8(13)12-5-3-4-11-7(9(14)15)10(16)17/h7,11H,1,3-5H2,2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyQONMOPDSLPNJPJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.80
Rot. Bonds8

About 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid

2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid (PubChem CID 87206701) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid.

Molecular Properties

Compound Name2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid
PubChem CID87206701
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid
SMILESC=C(C)C(=O)NCCCNC(C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(2)8(13)12-5-3-4-11-7(9(14)15)10(16)17/h7,11H,1,3-5H2,2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyQONMOPDSLPNJPJ-UHFFFAOYSA-N
XLogP-0.80
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
copper bis([1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]azanide)
CID 59856363
N-(3-dimethylarsanylpropyl)-2-methylprop-2-enamide
CID 87191392
N-(3-bromopropyl)-2-methylprop-2-enamide
CID 86134938
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
2-methylidene-5-(2-methylprop-2-enoylamino)pentanoic acid
CID 18407922
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
CID 118143870

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid?
The IUPAC name of 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid (CID 87206701) is 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid.
What is the SMILES notation for 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid?
The canonical SMILES for 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid is C=C(C)C(=O)NCCCNC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid?
The InChIKey is QONMOPDSLPNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-6(2)8(13)12-5-3-4-11-7(9(14)15)10(16)17/h7,11H,1,3-5H2,2H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid?
2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid has a molecular weight of 244.25 g/mol, XLogP of -0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-2-enoylamino)propylamino]propanedioic acid is sourced from PubChem (CID 87206701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).