3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid

C12H21N3O5 — CID 153132223

IUPAC3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid
SMILESC=CC(=O)NC(C(C)C(=O)O)C(N)C(C(=O)O)C(C)N
InChIInChI=1S/C12H21N3O5/c1-4-7(16)15-10(5(2)11(17)18)9(14)8(6(3)13)12(19)20/h4-6,8-10H,1,13-14H2,2-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyVWYSQTLEPKWTOE-UHFFFAOYSA-N
MW287.32 g/mol
LogP-1.25
Rot. Bonds8

About 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid

3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid (PubChem CID 153132223) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid.

Molecular Properties

Compound Name3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid
PubChem CID153132223
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid
SMILESC=CC(=O)NC(C(C)C(=O)O)C(N)C(C(=O)O)C(C)N
InChIInChI=1S/C12H21N3O5/c1-4-7(16)15-10(5(2)11(17)18)9(14)8(6(3)13)12(19)20/h4-6,8-10H,1,13-14H2,2-3H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyVWYSQTLEPKWTOE-UHFFFAOYSA-N
XLogP-1.25
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
CID 154611699
CID 86589108
CID 86589108
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid
CID 87157240
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
CID 19836216
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
CID 19836215
(2R)-2-aminopropanoic acid
CID 18611140

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid?
The IUPAC name of 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid (CID 153132223) is 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid.
What is the SMILES notation for 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid?
The canonical SMILES for 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid is C=CC(=O)NC(C(C)C(=O)O)C(N)C(C(=O)O)C(C)N.
What is the InChIKey of 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid?
The InChIKey is VWYSQTLEPKWTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-4-7(16)15-10(5(2)11(17)18)9(14)8(6(3)13)12(19)20/h4-6,8-10H,1,13-14H2,2-3H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid?
3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid has a molecular weight of 287.32 g/mol, XLogP of -1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-aminoethyl)-5-methyl-4-(prop-2-enoylamino)hexanedioic acid is sourced from PubChem (CID 153132223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).