methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate

C8H16N2O4 — CID 57097611

IUPACmethyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C8H16N2O4/c1-4(8(13)14-3)10-7(12)6(9)5(2)11/h4-6,11H,9H2,1-3H3,(H,10,12)/t4-,5+,6-/m0/s1
InChIKeyOPFKQEOEFMVGBK-JKUQZMGJSA-N
MW204.23 g/mol
LogP-1.63
Rot. Bonds4

About methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate

methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate (PubChem CID 57097611) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate
PubChem CID57097611
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Namemethyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O
InChIInChI=1S/C8H16N2O4/c1-4(8(13)14-3)10-7(12)6(9)5(2)11/h4-6,11H,9H2,1-3H3,(H,10,12)/t4-,5+,6-/m0/s1
InChIKeyOPFKQEOEFMVGBK-JKUQZMGJSA-N
XLogP-1.63
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
methyl (2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]propanoate
CID 155460298
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoic acid
CID 18224181
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18751384
(2S,3R)-2-amino-N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-hydroxybutanamide
CID 153393689
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 155444698
methyl (2R)-2-acetamidopropanoate
CID 6951031
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18224176

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate (CID 57097611) is methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O.
What is the InChIKey of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate?
The InChIKey is OPFKQEOEFMVGBK-JKUQZMGJSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-4(8(13)14-3)10-7(12)6(9)5(2)11/h4-6,11H,9H2,1-3H3,(H,10,12)/t4-,5+,6-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate?
methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate has a molecular weight of 204.23 g/mol, XLogP of -1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate is sourced from PubChem (CID 57097611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).