2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid

C8H13N3O5 — CID 24700920

IUPAC2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H13N3O5/c1-4(12)10-3-7(14)11-5(8(15)16)2-6(9)13/h5H,2-3H2,1H3,(H2,9,13)(H,10,12)(H,11,14)(H,15,16)
InChIKeyXKTVYDJFCNSJAH-UHFFFAOYSA-N
MW231.21 g/mol
LogP-2.43
Rot. Bonds6

About 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid

2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid (PubChem CID 24700920) has the molecular formula C8H13N3O5 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
PubChem CID24700920
Molecular FormulaC8H13N3O5
Molecular Weight231.21 g/mol
Exact Mass231.09
IUPAC Name2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C8H13N3O5/c1-4(12)10-3-7(14)11-5(8(15)16)2-6(9)13/h5H,2-3H2,1H3,(H2,9,13)(H,10,12)(H,11,14)(H,15,16)
InChIKeyXKTVYDJFCNSJAH-UHFFFAOYSA-N
XLogP-2.43
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87286441
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61158475
(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 87173944
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078
(2R)-2-[(2-acetamidoacetyl)amino]pentanoic acid
CID 107562837
(2S)-4-amino-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 63714734
4-amino-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]-4-oxobutanoic acid
CID 61197619
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22653017
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169
(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
CID 175735291

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid (CID 24700920) is 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid is CC(=O)NCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid?
The InChIKey is XKTVYDJFCNSJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5/c1-4(12)10-3-7(14)11-5(8(15)16)2-6(9)13/h5H,2-3H2,1H3,(H2,9,13)(H,10,12)(H,11,14)(H,15,16).
What are the key properties of 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid?
2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid has a molecular weight of 231.21 g/mol, XLogP of -2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 24700920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).