2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid

C9H18N2O6S — CID 81078355

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-17-5-7(9(13)14)11-8(12)6(10)3-4-18(2,15)16/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMXHDVYHXLIQOBZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP-2.04
Rot. Bonds8

About 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid

2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid (PubChem CID 81078355) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
PubChem CID81078355
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-17-5-7(9(13)14)11-8(12)6(10)3-4-18(2,15)16/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyMXHDVYHXLIQOBZ-UHFFFAOYSA-N
XLogP-2.04
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-2.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
CID 81078633
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
2-[(2-amino-4-methoxybutanoyl)amino]-3-hydroxypropanoic acid
CID 62475206
3-methoxy-2-(2-methylsulfonylethylamino)propanoic acid
CID 103240234
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid
CID 81089262
2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
(2R)-5-amino-2-[(2-amino-3-methoxypropanoyl)amino]-5-oxopentanoic acid
CID 107830338
(2R)-4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 107824480
4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 55080631
2-amino-N-(3-methylpentan-2-yl)-4-methylsulfonylbutanamide
CID 54950405

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid (CID 81078355) is 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)C(N)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid?
The InChIKey is MXHDVYHXLIQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-17-5-7(9(13)14)11-8(12)6(10)3-4-18(2,15)16/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid has a molecular weight of 282.32 g/mol, XLogP of -2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).