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

C8H14N2O5 — CID 64895300

IUPAC3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(8(14)15-2)10-7(13)5(9)3-6(11)12/h4-5H,3,9H2,1-2H3,(H,10,13)(H,11,12)/t4-,5?/m0/s1
InChIKeyYWFYACAKCGZHAA-ROLXFIACSA-N
MW218.21 g/mol
LogP-1.53
Rot. Bonds5

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

3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 64895300) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID64895300
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-4(8(14)15-2)10-7(13)5(9)3-6(11)12/h4-5H,3,9H2,1-2H3,(H,10,13)(H,11,12)/t4-,5?/m0/s1
InChIKeyYWFYACAKCGZHAA-ROLXFIACSA-N
XLogP-1.53
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
methyl (2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]propanoate
CID 155460298
(3S)-3-amino-4-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73347171
3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid
CID 54369647
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 102061471
(3S)-3-amino-4-[(1-methoxy-6-methyl-1-oxo-5-propan-2-ylhept-3-en-2-yl)amino]-4-oxobutanoic acid
CID 54415040
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 64895300) is 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YWFYACAKCGZHAA-ROLXFIACSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-4(8(14)15-2)10-7(13)5(9)3-6(11)12/h4-5H,3,9H2,1-2H3,(H,10,13)(H,11,12)/t4-,5?/m0/s1.
What are the key properties of 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 218.21 g/mol, XLogP of -1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 64895300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).