4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid

C9H17N3O4 — CID 61158475

IUPAC4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
SMILESCC(C)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)11-4-8(14)12-6(9(15)16)3-7(10)13/h5-6,11H,3-4H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)
InChIKeyWRFAPYWHWJIKDH-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.57
Rot. Bonds7

About 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid

4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid (PubChem CID 61158475) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
PubChem CID61158475
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
SMILESCC(C)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)11-4-8(14)12-6(9(15)16)3-7(10)13/h5-6,11H,3-4H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)
InChIKeyWRFAPYWHWJIKDH-UHFFFAOYSA-N
XLogP-1.57
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
CID 24700920
(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
N'-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanediamide
CID 166704062
(2S)-4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87286441
3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61160050
(2S)-4-amino-2-[[2-(cyclopropylamino)acetyl]amino]-4-oxobutanoic acid
CID 107824702
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18240265

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid (CID 61158475) is 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid is CC(C)NCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The InChIKey is WRFAPYWHWJIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-5(2)11-4-8(14)12-6(9(15)16)3-7(10)13/h5-6,11H,3-4H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16).
What are the key properties of 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 61158475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).