2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine

C12H21N3O4S — CID 11673884

IUPAC2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
SMILESCNCc1csc(C(C)C)n1.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2S.C4H7NO4/c1-6(2)8-10-7(4-9-3)5-11-8;5-2(4(8)9)1-3(6)7/h5-6,9H,4H2,1-3H3;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyYKOFZVSORKZEOU-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.86
Rot. Bonds6

About 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine

2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine (PubChem CID 11673884) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine.

Molecular Properties

Compound Name2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
PubChem CID11673884
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
SMILESCNCc1csc(C(C)C)n1.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2S.C4H7NO4/c1-6(2)8-10-7(4-9-3)5-11-8;5-2(4(8)9)1-3(6)7/h5-6,9H,4H2,1-3H3;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyYKOFZVSORKZEOU-UHFFFAOYSA-N
XLogP0.86
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-aminoacetic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
CID 11637350
butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
CID 11612288
N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine;hydrochloride
CID 11622565
N-[(1S)-1-[4-(methylaminomethyl)-1,3-thiazol-2-yl]ethyl]acetamide
CID 91664550
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoylamino]acetic acid
CID 145463138
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086
2-chloro-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 166403785
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 110728040
1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115919637
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895360
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 61229647

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine?
The IUPAC name of 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine (CID 11673884) is 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine.
What is the SMILES notation for 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine?
The canonical SMILES for 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine is CNCc1csc(C(C)C)n1.NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine?
The InChIKey is YKOFZVSORKZEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S.C4H7NO4/c1-6(2)8-10-7(4-9-3)5-11-8;5-2(4(8)9)1-3(6)7/h5-6,9H,4H2,1-3H3;2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine?
2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine has a molecular weight of 303.38 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine is sourced from PubChem (CID 11673884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).