3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid

C8H15N3O4 — CID 103102001

IUPAC3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid
SMILESCCN(CC(N)=O)C(=O)C(N)CC(=O)O
InChIInChI=1S/C8H15N3O4/c1-2-11(4-6(10)12)8(15)5(9)3-7(13)14/h5H,2-4,9H2,1H3,(H2,10,12)(H,13,14)
InChIKeyOJVGHWJWYGXQFQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.88
Rot. Bonds6

About 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid

3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid (PubChem CID 103102001) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid
PubChem CID103102001
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid
SMILESCCN(CC(N)=O)C(=O)C(N)CC(=O)O
InChIInChI=1S/C8H15N3O4/c1-2-11(4-6(10)12)8(15)5(9)3-7(13)14/h5H,2-4,9H2,1H3,(H2,10,12)(H,13,14)
InChIKeyOJVGHWJWYGXQFQ-UHFFFAOYSA-N
XLogP-1.88
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-amino-2-oxoethyl)-N-ethylpent-4-ynamide
CID 103101958
3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-2-methylbutanamide
CID 103102016
3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
CID 64896505
2-amino-N-(2-amino-2-oxoethyl)-N-(2-methylpropyl)pentanamide;hydrochloride
CID 119292364
(2R)-2-amino-N-(2-amino-2-oxoethyl)-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 103101968
3-amino-4-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
CID 64894953
2-[bis(2-amino-2-oxoethyl)carbamoyl-ethylamino]acetic acid
CID 62923700
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
(2S)-2-amino-N,N-bis(2-amino-2-oxoethyl)-4-methylpentanamide
CID 62922094
3-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64896709
2-amino-N-[3-(dimethylamino)propyl]-N-ethylbutanediamide
CID 102992798
3-amino-4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
CID 64896902

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid (CID 103102001) is 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid is CCN(CC(N)=O)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid?
The InChIKey is OJVGHWJWYGXQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-2-11(4-6(10)12)8(15)5(9)3-7(13)14/h5H,2-4,9H2,1H3,(H2,10,12)(H,13,14).
What are the key properties of 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid?
3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103102001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).