ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate

C14H21NO2S — CID 63035647

IUPACethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cccc(C)c1
InChIInChI=1S/C14H21NO2S/c1-3-17-14(16)13(15)7-8-18-10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10,15H2,1-2H3
InChIKeyZFFVGDNMJKJXBI-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.51
Rot. Bonds7

About ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate

ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate (PubChem CID 63035647) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
PubChem CID63035647
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cccc(C)c1
InChIInChI=1S/C14H21NO2S/c1-3-17-14(16)13(15)7-8-18-10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10,15H2,1-2H3
InChIKeyZFFVGDNMJKJXBI-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 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 ≤ 52.51
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

ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035822
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
(2S)-2-amino-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate?
The IUPAC name of ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate (CID 63035647) is ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate is CCOC(=O)C(N)CCSCc1cccc(C)c1.
What is the InChIKey of ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate?
The InChIKey is ZFFVGDNMJKJXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-17-14(16)13(15)7-8-18-10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate?
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate has a molecular weight of 267.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 63035647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).