methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate

C9H19NO2S — CID 169211921

IUPACmethyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
SMILESCOC(=O)CCSC(N)C(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-9(2,3)8(10)13-6-5-7(11)12-4/h8H,5-6,10H2,1-4H3
InChIKeyMBPAQHPJQUERFG-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.61
Rot. Bonds4

About methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate

methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate (PubChem CID 169211921) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
PubChem CID169211921
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
SMILESCOC(=O)CCSC(N)C(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-9(2,3)8(10)13-6-5-7(11)12-4/h8H,5-6,10H2,1-4H3
InChIKeyMBPAQHPJQUERFG-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-amino-1-hydroxy-4-methoxybutan-2-yl)sulfanylpropanoate
CID 114369912
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
CID 63582149
methyl 3-(1-hydrazinyl-1-oxobutan-2-yl)sulfanylpropanoate
CID 63580664
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate
CID 64613726
dimethyl 3,4,4-trimethylheptanedioate
CID 121007817
acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate
CID 177062934
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 4-amino-4-bromobutanoate
CID 175158187

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate (CID 169211921) is methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate is COC(=O)CCSC(N)C(C)(C)C.
What is the InChIKey of methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate?
The InChIKey is MBPAQHPJQUERFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,3)8(10)13-6-5-7(11)12-4/h8H,5-6,10H2,1-4H3.
What are the key properties of methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate?
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate has a molecular weight of 205.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate is sourced from PubChem (CID 169211921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).