butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate

C14H22N2O4S2 — CID 71128791

IUPACbutyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
SMILESCCCCOC(=O)[C@H](CSC)NC(=O)OCc1nc(C)cs1
InChIInChI=1S/C14H22N2O4S2/c1-4-5-6-19-13(17)11(9-21-3)16-14(18)20-7-12-15-10(2)8-22-12/h8,11H,4-7,9H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyLYXMRSVUMRKVJE-NSHDSACASA-N
MW346.47 g/mol
LogP2.75
Rot. Bonds9

About butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate

butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate (PubChem CID 71128791) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate.

Molecular Properties

Compound Namebutyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
PubChem CID71128791
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Namebutyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
SMILESCCCCOC(=O)[C@H](CSC)NC(=O)OCc1nc(C)cs1
InChIInChI=1S/C14H22N2O4S2/c1-4-5-6-19-13(17)11(9-21-3)16-14(18)20-7-12-15-10(2)8-22-12/h8,11H,4-7,9H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyLYXMRSVUMRKVJE-NSHDSACASA-N
XLogP2.75
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate with MolForge

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Related Compounds

(4-methyl-1,3-thiazol-2-yl)methyl pentanoate
CID 70669978
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
CID 59166660
ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
CID 64668560
(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 59658809
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
3-amino-1-(4-methyl-1,3-thiazol-2-yl)heptan-2-one
CID 116556825
(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
CID 96838041
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
ethyl 2-[[5-[(1-ethoxy-3-methylsulfanyl-1-oxopropan-2-yl)carbamoyl]-4-methylthiophene-3-carbonyl]amino]-3-methylsulfanylpropanoate
CID 58451806
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
The IUPAC name of butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate (CID 71128791) is butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate.
What is the SMILES notation for butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
The canonical SMILES for butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate is CCCCOC(=O)[C@H](CSC)NC(=O)OCc1nc(C)cs1.
What is the InChIKey of butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
The InChIKey is LYXMRSVUMRKVJE-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-4-5-6-19-13(17)11(9-21-3)16-14(18)20-7-12-15-10(2)8-22-12/h8,11H,4-7,9H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate?
butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate has a molecular weight of 346.47 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-3-methylsulfanyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 71128791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).