(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid

C13H21N3O3S — CID 106038811

IUPAC(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-3-4-5-11(12(17)18)16-13(19)14-7-6-10-8-20-9(2)15-10/h8,11H,3-7H2,1-2H3,(H,17,18)(H2,14,16,19)/t11-/m0/s1
InChIKeyBCLQMSIHCKTIQK-NSHDSACASA-N
MW299.40 g/mol
LogP1.94
Rot. Bonds8

About (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid

(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid (PubChem CID 106038811) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
PubChem CID106038811
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCc1csc(C)n1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-3-4-5-11(12(17)18)16-13(19)14-7-6-10-8-20-9(2)15-10/h8,11H,3-7H2,1-2H3,(H,17,18)(H2,14,16,19)/t11-/m0/s1
InChIKeyBCLQMSIHCKTIQK-NSHDSACASA-N
XLogP1.94
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038221
(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 103994731
(2S)-2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144770
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
CID 95590660
2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
CID 65287409
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47237480
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid (CID 106038811) is (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NCCc1csc(C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is BCLQMSIHCKTIQK-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-4-5-11(12(17)18)16-13(19)14-7-6-10-8-20-9(2)15-10/h8,11H,3-7H2,1-2H3,(H,17,18)(H2,14,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid?
(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 106038811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).