4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid

C14H23N3O3S — CID 63836625

IUPAC4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
SMILESCc1ncsc1CN(C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-10(2)17(7-5-6-13(18)19)14(20)16(4)8-12-11(3)15-9-21-12/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyRBRCQEVVIXWHLS-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.58
Rot. Bonds7

About 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid

4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid (PubChem CID 63836625) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
PubChem CID63836625
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
SMILESCc1ncsc1CN(C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-10(2)17(7-5-6-13(18)19)14(20)16(4)8-12-11(3)15-9-21-12/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyRBRCQEVVIXWHLS-UHFFFAOYSA-N
XLogP2.58
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid with MolForge

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Related Compounds

4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]butanoic acid
CID 55261145
4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61201536
4-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 63026911
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 55011798
2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
CID 79413835
N,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-sulfanylbutanamide
CID 107030171
2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl-propan-2-ylamino]acetic acid
CID 62071366
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 64518886
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
CID 63843969
5-bromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 107910110

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid (CID 63836625) is 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid is Cc1ncsc1CN(C)C(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid?
The InChIKey is RBRCQEVVIXWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(2)17(7-5-6-13(18)19)14(20)16(4)8-12-11(3)15-9-21-12/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid?
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 63836625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).