4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid

C9H16N2O4 — CID 121429263

IUPAC4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)[C@H](CCN)NC(=O)CCC(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(12)7(4-5-10)11-8(13)2-3-9(14)15/h7H,2-5,10H2,1H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyCHGNETFFYNZMLV-ZETCQYMHSA-N
MW216.24 g/mol
LogP-0.73
Rot. Bonds7

About 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid

4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 121429263) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid
PubChem CID121429263
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)[C@H](CCN)NC(=O)CCC(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(12)7(4-5-10)11-8(13)2-3-9(14)15/h7H,2-5,10H2,1H3,(H,11,13)(H,14,15)/t7-/m0/s1
InChIKeyCHGNETFFYNZMLV-ZETCQYMHSA-N
XLogP-0.73
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(3-aminopropanoylamino)-5-oxohexanamide
CID 88955415
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
5-[(1,5-diamino-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
CID 172572063
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
N-(7-amino-2-oxoheptan-3-yl)-4-oxohexadecanamide
CID 153239973
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
N-[(2R)-1,4-diamino-1-oxobutan-2-yl]decanamide
CID 142575651
4-hydrazinyl-5-oxohexanoic acid
CID 88944319
N-(7-amino-2-oxoheptan-3-yl)propanamide;propanal
CID 91096311
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
3-acetamido-5-aminopentanoic acid
CID 91746269

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid (CID 121429263) is 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid is CC(=O)[C@H](CCN)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is CHGNETFFYNZMLV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-6(12)7(4-5-10)11-8(13)2-3-9(14)15/h7H,2-5,10H2,1H3,(H,11,13)(H,14,15)/t7-/m0/s1.
What are the key properties of 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid?
4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 121429263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).