(2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid

C11H20N4O3 — CID 126517633

IUPAC(2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid
SMILESC=C/N=C/N(C)CC[C@H](NC(=O)CCN)C(=O)O
InChIInChI=1S/C11H20N4O3/c1-3-13-8-15(2)7-5-9(11(17)18)14-10(16)4-6-12/h3,8-9H,1,4-7,12H2,2H3,(H,14,16)(H,17,18)/b13-8+/t9-/m0/s1
InChIKeyNDLMEZCOPCYRCH-ITTMYVLYSA-N
MW256.31 g/mol
LogP-0.60
Rot. Bonds9

About (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid

(2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid (PubChem CID 126517633) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid
PubChem CID126517633
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name(2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid
SMILESC=C/N=C/N(C)CC[C@H](NC(=O)CCN)C(=O)O
InChIInChI=1S/C11H20N4O3/c1-3-13-8-15(2)7-5-9(11(17)18)14-10(16)4-6-12/h3,8-9H,1,4-7,12H2,2H3,(H,14,16)(H,17,18)/b13-8+/t9-/m0/s1
InChIKeyNDLMEZCOPCYRCH-ITTMYVLYSA-N
XLogP-0.60
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid?
The IUPAC name of (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid (CID 126517633) is (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid is C=C/N=C/N(C)CC[C@H](NC(=O)CCN)C(=O)O.
What is the InChIKey of (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid?
The InChIKey is NDLMEZCOPCYRCH-ITTMYVLYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-3-13-8-15(2)7-5-9(11(17)18)14-10(16)4-6-12/h3,8-9H,1,4-7,12H2,2H3,(H,14,16)(H,17,18)/b13-8+/t9-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid?
(2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid has a molecular weight of 256.31 g/mol, XLogP of -0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropanoylamino)-4-[ethenyliminomethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 126517633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).