(3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine

C11H24N4O3 — CID 67861168

IUPAC(3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine
SMILESCNC(=O)[C@@H](N)CC(=O)O.NCCN1CCCC1
InChIInChI=1S/C6H14N2.C5H10N2O3/c7-3-6-8-4-1-2-5-8;1-7-5(10)3(6)2-4(8)9/h1-7H2;3H,2,6H2,1H3,(H,7,10)(H,8,9)/t;3-/m.0/s1
InChIKeyGDJXOKKGXZECAE-HVDRVSQOSA-N
MW260.34 g/mol
LogP-1.42
Rot. Bonds5

About (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine

(3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine (PubChem CID 67861168) has the molecular formula C11H24N4O3 and a molecular weight of 260.34 g/mol. Its IUPAC name is (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name(3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine
PubChem CID67861168
Molecular FormulaC11H24N4O3
Molecular Weight260.34 g/mol
Exact Mass260.18
IUPAC Name(3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine
SMILESCNC(=O)[C@@H](N)CC(=O)O.NCCN1CCCC1
InChIInChI=1S/C6H14N2.C5H10N2O3/c7-3-6-8-4-1-2-5-8;1-7-5(10)3(6)2-4(8)9/h1-7H2;3H,2,6H2,1H3,(H,7,10)(H,8,9)/t;3-/m.0/s1
InChIKeyGDJXOKKGXZECAE-HVDRVSQOSA-N
XLogP-1.42
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-amino-3-(methylamino)-3-oxopropyl] 3-piperidin-1-ylpropanoate
CID 155713773
3-amino-4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoic acid
CID 64897097
(2S)-2-amino-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 79025416
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide;dihydrochloride
CID 119834347
ethane;molecular hydrogen;2-pyrrolidin-1-ylethanamine
CID 142194562
methane;2-piperidin-1-ylethanamine
CID 158303452
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methylpropyl)propanamide
CID 43252717
acetamide;2-morpholin-4-ylethanamine
CID 158022700
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
CID 67154377
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
(2S)-2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)pentanamide;dihydrochloride
CID 119835548

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine?
The IUPAC name of (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine (CID 67861168) is (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine?
The canonical SMILES for (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine is CNC(=O)[C@@H](N)CC(=O)O.NCCN1CCCC1.
What is the InChIKey of (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine?
The InChIKey is GDJXOKKGXZECAE-HVDRVSQOSA-N. The full InChI is InChI=1S/C6H14N2.C5H10N2O3/c7-3-6-8-4-1-2-5-8;1-7-5(10)3(6)2-4(8)9/h1-7H2;3H,2,6H2,1H3,(H,7,10)(H,8,9)/t;3-/m.0/s1.
What are the key properties of (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine?
(3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine has a molecular weight of 260.34 g/mol, XLogP of -1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(methylamino)-4-oxobutanoic acid;2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 67861168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).