methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate

C8H15NO6S — CID 43623416

IUPACmethyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate
SMILESCOC(=O)C(CO)NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-15-8(12)6(5-10)9-7(11)3-4-16(2,13)14/h6,10H,3-5H2,1-2H3,(H,9,11)
InChIKeyHGOGGQDOPMJUKH-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.93
Rot. Bonds6

About methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate

methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate (PubChem CID 43623416) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate
PubChem CID43623416
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate
SMILESCOC(=O)C(CO)NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-15-8(12)6(5-10)9-7(11)3-4-16(2,13)14/h6,10H,3-5H2,1-2H3,(H,9,11)
InChIKeyHGOGGQDOPMJUKH-UHFFFAOYSA-N
XLogP-1.93
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
N-[(2R)-1-hydroxypropan-2-yl]-3-methylsulfonylpropanamide
CID 79030616
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
N-(1-hydroxy-3-methylbutan-2-yl)-3-methylsulfonylpropanamide
CID 79252567
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
CID 101050675
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
methyl (2R)-3-hydroxy-2-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]propanoate
CID 9277760
methyl 3-hydroxy-2-[[2-(2-methoxyethoxy)acetyl]amino]propanoate
CID 43422807
methyl 3-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]propanoate
CID 103021727

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate (CID 43623416) is methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate is COC(=O)C(CO)NC(=O)CCS(C)(=O)=O.
What is the InChIKey of methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate?
The InChIKey is HGOGGQDOPMJUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-15-8(12)6(5-10)9-7(11)3-4-16(2,13)14/h6,10H,3-5H2,1-2H3,(H,9,11).
What are the key properties of methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate?
methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate has a molecular weight of 253.28 g/mol, XLogP of -1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate is sourced from PubChem (CID 43623416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).