3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid

C14H22N2O3S2 — CID 65215659

IUPAC3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
SMILESCc1nc(CSCCC(=O)NCC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H22N2O3S2/c1-9(2)12(14(18)19)6-15-13(17)4-5-20-7-11-8-21-10(3)16-11/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeySEVOXPPJBFYXDX-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.55
Rot. Bonds9

About 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid

3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid (PubChem CID 65215659) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
PubChem CID65215659
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid
SMILESCc1nc(CSCCC(=O)NCC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H22N2O3S2/c1-9(2)12(14(18)19)6-15-13(17)4-5-20-7-11-8-21-10(3)16-11/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeySEVOXPPJBFYXDX-UHFFFAOYSA-N
XLogP2.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid
CID 65220312
methyl 2-hydroxy-3-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]propanoate
CID 103957888
N-(4-hydroxypentyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 107299981
N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
2-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79793366
(2S)-2-hydroxy-3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 107832873
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 62478952
N-[(3-methyloxetan-3-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 78957332

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid (CID 65215659) is 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid is Cc1nc(CSCCC(=O)NCC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid?
The InChIKey is SEVOXPPJBFYXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-9(2)12(14(18)19)6-15-13(17)4-5-20-7-11-8-21-10(3)16-11/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid?
3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid has a molecular weight of 330.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]methyl]butanoic acid is sourced from PubChem (CID 65215659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).