3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid

C9H19N3O2 — CID 87059532

IUPAC3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(C(C)N)C(C(=O)O)C(C)N
InChIInChI=1S/C9H19N3O2/c1-4-5-12(7(3)11)8(6(2)10)9(13)14/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14)
InChIKeyHQRHKIDRQHIMMP-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.42
Rot. Bonds6

About 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid

3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid (PubChem CID 87059532) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid
PubChem CID87059532
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid
SMILESC=CCN(C(C)N)C(C(=O)O)C(C)N
InChIInChI=1S/C9H19N3O2/c1-4-5-12(7(3)11)8(6(2)10)9(13)14/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14)
InChIKeyHQRHKIDRQHIMMP-UHFFFAOYSA-N
XLogP-0.42
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-(prop-2-enylamino)propanoic acid
CID 59882209
(2S)-2-(methylamino)-3-[methyl(prop-2-enyl)amino]propanoic acid
CID 59882216
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid
CID 87084462
2-[Bis(1-aminoethyl)amino]pent-4-enoic acid;hydrochloride
CID 87276237
3-Amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydrochloride
CID 87743954
3-Amino-2-[aminomethyl(prop-2-enyl)amino]propanoic acid
CID 88104039
3-(Dimethylamino)-3-(prop-2-enylamino)butanoic acid
CID 88169971
3-[2-Aminopropyl(prop-2-enyl)amino]propanoic acid
CID 88654867
Sodium;3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid;hydride
CID 173395035
Sodium;2-[bis(1-aminoethyl)amino]pent-4-enoic acid;hydride
CID 173395037
2-[2,2-Diaminoethyl(ethyl)amino]pent-4-enoic acid;hydrochloride
CID 174600801
2-(Dimethylamino)-3-(prop-2-enylamino)pentanoic acid
CID 175069264

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid?
The IUPAC name of 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid (CID 87059532) is 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid.
What is the SMILES notation for 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid?
The canonical SMILES for 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid is C=CCN(C(C)N)C(C(=O)O)C(C)N.
What is the InChIKey of 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid?
The InChIKey is HQRHKIDRQHIMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-4-5-12(7(3)11)8(6(2)10)9(13)14/h4,6-8H,1,5,10-11H2,2-3H3,(H,13,14).
What are the key properties of 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid?
3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid has a molecular weight of 201.27 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[1-aminoethyl(prop-2-enyl)amino]butanoic acid is sourced from PubChem (CID 87059532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).