methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate

C14H22N2O4S — CID 10519342

IUPACmethyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cnc(C(C)C)s1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-8(2)11(13(17)19-5)16-14(18)20-7-10-6-15-12(21-10)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,16,18)/t11-/m0/s1
InChIKeyPUMHLVIVUBEQEX-NSHDSACASA-N
MW314.41 g/mol
LogP2.69
Rot. Bonds6

About methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate

methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate (PubChem CID 10519342) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
PubChem CID10519342
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cnc(C(C)C)s1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-8(2)11(13(17)19-5)16-14(18)20-7-10-6-15-12(21-10)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,16,18)/t11-/m0/s1
InChIKeyPUMHLVIVUBEQEX-NSHDSACASA-N
XLogP2.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate with MolForge

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Related Compounds

(2S)-2-[(2-ethyl-1,3-thiazol-5-yl)methoxycarbonylamino]-3-methylbutanoic acid
CID 10565132
(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid
CID 10685623
Methyl 3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate
CID 18759138
3-Methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid
CID 18759221
(2R)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid
CID 54313601
(2S)-3-methyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoic acid
CID 54313602
(2S)-3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoic acid
CID 54327388
1,3-thiazol-5-ylmethyl N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 54347471
3-methyl-N-[(1,3-thiazol-5-ylmethoxy)carbonyl]-L-valine
CID 66832498
Methyl 2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate
CID 66832657
methyl (2S)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propanoate
CID 66832658
1,3-thiazol-5-ylmethyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 68975143

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate (CID 10519342) is methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)OCc1cnc(C(C)C)s1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
The InChIKey is PUMHLVIVUBEQEX-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-8(2)11(13(17)19-5)16-14(18)20-7-10-6-15-12(21-10)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate?
methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate has a molecular weight of 314.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 10519342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).