(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid

C14H18N2O3S2 — CID 106442416

IUPAC(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
SMILESCc1oc(-c2cccs2)nc1CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C14H18N2O3S2/c1-8-9(7-21-14(2,3)11(15)13(17)18)16-12(19-8)10-5-4-6-20-10/h4-6,11H,7,15H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyRCPQMDZXPQEWGV-LLVKDONJSA-N
MW326.44 g/mol
LogP3.14
Rot. Bonds6

About (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid

(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 106442416) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID106442416
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
SMILESCc1oc(-c2cccs2)nc1CSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C14H18N2O3S2/c1-8-9(7-21-14(2,3)11(15)13(17)18)16-12(19-8)10-5-4-6-20-10/h4-6,11H,7,15H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyRCPQMDZXPQEWGV-LLVKDONJSA-N
XLogP3.14
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-methyl-3-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 106442400
2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 64916269
(2S,3S)-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butan-2-ol
CID 96535838
3-methyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468711
N-[3-(aminomethyl)pentan-3-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide;dihydrochloride
CID 119571454
3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-ol
CID 66128721
N-(2-aminoethyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 119384938
4-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 18168214
(2S,3S)-3-methyl-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]pentanoic acid
CID 119194033
4-(chloromethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 5076491
2-ethyl-N-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethyl]butanamide
CID 110415415
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-pent-2-enoate
CID 55517849

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid (CID 106442416) is (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid is Cc1oc(-c2cccs2)nc1CSC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is RCPQMDZXPQEWGV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-8-9(7-21-14(2,3)11(15)13(17)18)16-12(19-8)10-5-4-6-20-10/h4-6,11H,7,15H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
(2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 326.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 106442416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).