2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid

C10H17NO3S — CID 114898811

IUPAC2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(C)CCCS1
InChIInChI=1S/C10H17NO3S/c1-7(9(13)14)8(12)11-6-10(2)4-3-5-15-10/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPGKHWXZIOBSMES-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.11
Rot. Bonds4

About 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid

2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid (PubChem CID 114898811) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
PubChem CID114898811
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(C)CCCS1
InChIInChI=1S/C10H17NO3S/c1-7(9(13)14)8(12)11-6-10(2)4-3-5-15-10/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyPGKHWXZIOBSMES-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
2-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide
CID 80736795
(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
CID 119809936
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
(2R)-2-(cyclopropylmethoxy)-N-[[(2R)-2-methylthiolan-2-yl]methyl]propanamide
CID 96541187
(2S)-2-(cyclopropylmethoxy)-N-[[(2S)-2-methylthiolan-2-yl]methyl]propanamide
CID 96541183
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
4-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide;hydrochloride
CID 120563633
3-methoxy-2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 103259883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid (CID 114898811) is 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC1(C)CCCS1.
What is the InChIKey of 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is PGKHWXZIOBSMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(9(13)14)8(12)11-6-10(2)4-3-5-15-10/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid?
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 114898811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).