4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

C8H11NO6 — CID 173301727

IUPAC4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChIInChI=1S/C8H11NO6/c10-4-5(3-8(14)15)9-6(11)1-2-7(12)13/h4-5H,1-3H2,(H,9,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyFFBKTCBRIXNOBP-YFKPBYRVSA-N
MW217.18 g/mol
LogP-0.99
Rot. Bonds7

About 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 173301727) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID173301727
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChIInChI=1S/C8H11NO6/c10-4-5(3-8(14)15)9-6(11)1-2-7(12)13/h4-5H,1-3H2,(H,9,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyFFBKTCBRIXNOBP-YFKPBYRVSA-N
XLogP-0.99
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(3-aminopropanoylamino)-5-oxopentanoic acid
CID 122462104
5-oxo-4-[(2-sulfanylacetyl)amino]pentanoic acid
CID 172694165
(4S)-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 22885522
18-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 88901172
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512
(3S)-3-(butylamino)-4-oxobutanoic acid
CID 173338581
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
CID 142750404
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 91809514
4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid
CID 154111252
4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoic acid
CID 107214433
(4S)-4-(carboxymethylamino)-5-oxopentanoic acid
CID 177256795
(3S)-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 86223077

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 173301727) is 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is FFBKTCBRIXNOBP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11NO6/c10-4-5(3-8(14)15)9-6(11)1-2-7(12)13/h4-5H,1-3H2,(H,9,11)(H,12,13)(H,14,15)/t5-/m0/s1.
What are the key properties of 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 217.18 g/mol, XLogP of -0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 173301727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).