2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

C12H19N3O4S — CID 59100926

IUPAC2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1csc(N)n1)C(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-6(2)3-8(10(16)17)15-9(11(18)19)4-7-5-20-12(13)14-7/h5-6,8-9,15H,3-4H2,1-2H3,(H2,13,14)(H,16,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyWOESCANRESIKLF-GKAPJAKFSA-N
MW301.37 g/mol
LogP0.81
Rot. Bonds8

About 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (PubChem CID 59100926) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
PubChem CID59100926
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1csc(N)n1)C(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-6(2)3-8(10(16)17)15-9(11(18)19)4-7-5-20-12(13)14-7/h5-6,8-9,15H,3-4H2,1-2H3,(H2,13,14)(H,16,17)(H,18,19)/t8?,9-/m0/s1
InChIKeyWOESCANRESIKLF-GKAPJAKFSA-N
XLogP0.81
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572932
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573003
ethane;4-(2-methylpropyl)-1,3-thiazol-2-amine
CID 142312130
(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
CID 58632820
(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride
CID 154902774
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-[(5-methyl-2-oxooxolan-3-yl)amino]propanoic acid
CID 147911756
2-[(4-ethyl-1,3-thiazol-2-yl)amino]-4-methylpentanoic acid
CID 62962981

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (CID 59100926) is 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is CC(C)CC(N[C@@H](Cc1csc(N)n1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The InChIKey is WOESCANRESIKLF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-6(2)3-8(10(16)17)15-9(11(18)19)4-7-5-20-12(13)14-7/h5-6,8-9,15H,3-4H2,1-2H3,(H2,13,14)(H,16,17)(H,18,19)/t8?,9-/m0/s1.
What are the key properties of 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59100926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).