2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid

C9H18N2O5S — CID 62638917

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-6(9(13)14)11(2)8(12)7(10)4-5-17(3,15)16/h6-7H,4-5,10H2,1-3H3,(H,13,14)
InChIKeyWVICTEBHRZIQQK-UHFFFAOYSA-N
MW266.32 g/mol
LogP-1.32
Rot. Bonds6

About 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid

2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid (PubChem CID 62638917) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid
PubChem CID62638917
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-6(9(13)14)11(2)8(12)7(10)4-5-17(3,15)16/h6-7H,4-5,10H2,1-3H3,(H,13,14)
InChIKeyWVICTEBHRZIQQK-UHFFFAOYSA-N
XLogP-1.32
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-methylsulfonylbutanamide
CID 60947484
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbutanamide
CID 113475611
2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide
CID 60962966
2-amino-N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbutanamide
CID 60938421
2-[2-aminopropanoyl(methyl)amino]propanoic acid
CID 62637086
2-amino-N-methyl-4-methylsulfonyl-N-propylbutanamide
CID 43271338
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]benzoic acid
CID 61157495
2-amino-N,N-bis(3-methylbutyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119955717
methyl 3-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]-2-methylpropanoate
CID 54873448
2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid
CID 63245003
(2S)-2-amino-N-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 107570108
2-amino-N-methyl-4-methylsulfonyl-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 60939711

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid (CID 62638917) is 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid?
The InChIKey is WVICTEBHRZIQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-6(9(13)14)11(2)8(12)7(10)4-5-17(3,15)16/h6-7H,4-5,10H2,1-3H3,(H,13,14).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid has a molecular weight of 266.32 g/mol, XLogP of -1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid is sourced from PubChem (CID 62638917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).