(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid

C8H12N2O6 — CID 54486402

IUPAC(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)O)NC=O)C(=O)O
InChIInChI=1S/C8H12N2O6/c1-4(8(15)16)10-7(14)5(9-3-11)2-6(12)13/h3-5H,2H2,1H3,(H,9,11)(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
InChIKeyXSPVNPNWMIQCQH-WHFBIAKZSA-N
MW232.19 g/mol
LogP-1.84
Rot. Bonds7

About (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid (PubChem CID 54486402) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid
PubChem CID54486402
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(=O)O)NC=O)C(=O)O
InChIInChI=1S/C8H12N2O6/c1-4(8(15)16)10-7(14)5(9-3-11)2-6(12)13/h3-5H,2H2,1H3,(H,9,11)(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1
InChIKeyXSPVNPNWMIQCQH-WHFBIAKZSA-N
XLogP-1.84
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
4-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653335
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(2S)-2-formamidopropanoic acid;hydrochloride
CID 174752682
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941602
(3S)-3-formamido-4-oxo-4-(propan-2-ylamino)oxybutanoic acid
CID 174609623
3-amino-4-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 23058113
3-formamido-5-methylhexanoic acid
CID 83618480
3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18238989
3-(2-aminopropanoylamino)-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234094

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid (CID 54486402) is (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)NC=O)C(=O)O.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid?
The InChIKey is XSPVNPNWMIQCQH-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H12N2O6/c1-4(8(15)16)10-7(14)5(9-3-11)2-6(12)13/h3-5H,2H2,1H3,(H,9,11)(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid has a molecular weight of 232.19 g/mol, XLogP of -1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxyethyl]amino]-3-formamido-4-oxobutanoic acid is sourced from PubChem (CID 54486402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).