methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate

C14H21NO2S — CID 63035822

IUPACmethyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
SMILESCNC(CCSCc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C14H21NO2S/c1-11-5-4-6-12(9-11)10-18-8-7-13(15-2)14(16)17-3/h4-6,9,13,15H,7-8,10H2,1-3H3
InChIKeySKLMMKMSDXDQQQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.38
Rot. Bonds7

About methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate

methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate (PubChem CID 63035822) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
PubChem CID63035822
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
SMILESCNC(CCSCc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C14H21NO2S/c1-11-5-4-6-12(9-11)10-18-8-7-13(15-2)14(16)17-3/h4-6,9,13,15H,7-8,10H2,1-3H3
InChIKeySKLMMKMSDXDQQQ-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 43915835
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
CID 62766081
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate (CID 63035822) is methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate is CNC(CCSCc1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate?
The InChIKey is SKLMMKMSDXDQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-5-4-6-12(9-11)10-18-8-7-13(15-2)14(16)17-3/h4-6,9,13,15H,7-8,10H2,1-3H3.
What are the key properties of methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate?
methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate has a molecular weight of 267.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 63035822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).