ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate

C7H16N2O2S — CID 141459355

IUPACethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate
SMILESCCOC(=O)[C@H](N)CCNSC
InChIInChI=1S/C7H16N2O2S/c1-3-11-7(10)6(8)4-5-9-12-2/h6,9H,3-5,8H2,1-2H3/t6-/m1/s1
InChIKeyYTOWYCBLTNOLTO-ZCFIWIBFSA-N
MW192.28 g/mol
LogP0.13
Rot. Bonds6

About ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate

ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate (PubChem CID 141459355) has the molecular formula C7H16N2O2S and a molecular weight of 192.28 g/mol. Its IUPAC name is ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate
PubChem CID141459355
Molecular FormulaC7H16N2O2S
Molecular Weight192.28 g/mol
Exact Mass192.09
IUPAC Nameethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate
SMILESCCOC(=O)[C@H](N)CCNSC
InChIInChI=1S/C7H16N2O2S/c1-3-11-7(10)6(8)4-5-9-12-2/h6,9H,3-5,8H2,1-2H3/t6-/m1/s1
InChIKeyYTOWYCBLTNOLTO-ZCFIWIBFSA-N
XLogP0.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
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ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
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ethyl (2R)-2,6-diaminohexanoate
CID 7018921
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
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(2R,3R)-2,3-dihydroxybutanedioic acid;ethyl (2S)-2-amino-4-chlorobutanoate
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ethyl (2R)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 71815737
ethyl (2S)-2-amino-3-(methylamino)propanoate
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CID 80694885

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate?
The IUPAC name of ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate (CID 141459355) is ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate.
What is the SMILES notation for ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate?
The canonical SMILES for ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate is CCOC(=O)[C@H](N)CCNSC.
What is the InChIKey of ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate?
The InChIKey is YTOWYCBLTNOLTO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H16N2O2S/c1-3-11-7(10)6(8)4-5-9-12-2/h6,9H,3-5,8H2,1-2H3/t6-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate?
ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate has a molecular weight of 192.28 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-4-(methylsulfanylamino)butanoate is sourced from PubChem (CID 141459355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).