(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid

C11H17N3O6 — CID 40551281

IUPAC(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid
SMILESCC(=O)CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C11H17N3O6/c1-6(15)4-9(17)13-5-10(18)14-7(11(19)20)2-3-8(12)16/h7H,2-5H2,1H3,(H2,12,16)(H,13,17)(H,14,18)(H,19,20)/t7-/m0/s1
InChIKeyAUJZNTOLELIKCH-ZETCQYMHSA-N
MW287.27 g/mol
LogP-2.08
Rot. Bonds9

About (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid

(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid (PubChem CID 40551281) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid
PubChem CID40551281
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid
SMILESCC(=O)CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C11H17N3O6/c1-6(15)4-9(17)13-5-10(18)14-7(11(19)20)2-3-8(12)16/h7H,2-5H2,1H3,(H2,12,16)(H,13,17)(H,14,18)(H,19,20)/t7-/m0/s1
InChIKeyAUJZNTOLELIKCH-ZETCQYMHSA-N
XLogP-2.08
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487657
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487270
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid
CID 61162097
2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
CID 10563410
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
(2S)-5-amino-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145456145
(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175935113
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
5-amino-5-oxo-2-(prop-1-en-2-ylamino)pentanoic acid
CID 142578734

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid (CID 40551281) is (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid is CC(=O)CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid?
The InChIKey is AUJZNTOLELIKCH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-6(15)4-9(17)13-5-10(18)14-7(11(19)20)2-3-8(12)16/h7H,2-5H2,1H3,(H2,12,16)(H,13,17)(H,14,18)(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid has a molecular weight of 287.27 g/mol, XLogP of -2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[[2-(3-oxobutanoylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 40551281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).