4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid

C12H20N2O2S — CID 54925898

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1nc(CN(CCCC(=O)O)C(C)C)cs1
InChIInChI=1S/C12H20N2O2S/c1-9(2)14(6-4-5-12(15)16)7-11-8-17-10(3)13-11/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyONSWODSGDYGPNV-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.53
Rot. Bonds7

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

4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 54925898) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID54925898
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1nc(CN(CCCC(=O)O)C(C)C)cs1
InChIInChI=1S/C12H20N2O2S/c1-9(2)14(6-4-5-12(15)16)7-11-8-17-10(3)13-11/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyONSWODSGDYGPNV-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833477
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]propanoic acid
CID 60833300
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 60839641
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
4-[imidazo[1,2-a]pyrimidin-2-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834273
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanehydrazide
CID 63585043
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid
CID 60840671
3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60830572

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid (CID 54925898) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid is Cc1nc(CN(CCCC(=O)O)C(C)C)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is ONSWODSGDYGPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9(2)14(6-4-5-12(15)16)7-11-8-17-10(3)13-11/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 54925898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).