methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate

C9H19NO4S — CID 64629341

IUPACmethyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate
SMILESCOC(=O)CCCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(7-15(3,12)13)10-6-4-5-9(11)14-2/h8,10H,4-7H2,1-3H3
InChIKeyYKXCAOJQUBDAKS-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.04
Rot. Bonds7

About methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate

methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate (PubChem CID 64629341) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate
PubChem CID64629341
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Namemethyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate
SMILESCOC(=O)CCCNC(C)CS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(7-15(3,12)13)10-6-4-5-9(11)14-2/h8,10H,4-7H2,1-3H3
InChIKeyYKXCAOJQUBDAKS-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1-methylsulfonylpropan-2-ylamino)pentan-2-ol
CID 107270412
(4R)-4-[(4-methoxy-4-oxobutyl)amino]pentanoic acid
CID 87857187
N-cyclopropyl-4-(1-methylsulfonylpropan-2-ylamino)butanamide
CID 79394021
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
2-methyl-5-(1-methylsulfonylpropan-2-ylamino)pentan-1-ol
CID 103914602
N-(3-ethenoxypropyl)-1-methylsulfonylpropan-2-amine
CID 64629913
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
2-(1-methylsulfonylpropan-2-ylamino)ethylurea
CID 83111655
methyl 4-(1-cyclopentylethylamino)butanoate
CID 62632824
1-methylsulfonyl-N-(2-propan-2-yloxyethyl)propan-2-amine
CID 64631820
methyl 4-[(1-hydroxy-4-methylpentan-3-yl)amino]butanoate
CID 104891908
methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
CID 103917108

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate (CID 64629341) is methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate is COC(=O)CCCNC(C)CS(C)(=O)=O.
What is the InChIKey of methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate?
The InChIKey is YKXCAOJQUBDAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-8(7-15(3,12)13)10-6-4-5-9(11)14-2/h8,10H,4-7H2,1-3H3.
What are the key properties of methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate?
methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate has a molecular weight of 237.32 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylsulfonylpropan-2-ylamino)butanoate is sourced from PubChem (CID 64629341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).