(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid

C13H21N3O3S — CID 103928082

IUPAC(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)c1nccs1
InChIInChI=1S/C13H21N3O3S/c1-5-8(10-14-6-7-20-10)15-12(19)16-9(11(17)18)13(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1
InChIKeyCXACWRYLYQIBOR-GKAPJAKFSA-N
MW299.40 g/mol
LogP2.39
Rot. Bonds5

About (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid

(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid (PubChem CID 103928082) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid
PubChem CID103928082
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)c1nccs1
InChIInChI=1S/C13H21N3O3S/c1-5-8(10-14-6-7-20-10)15-12(19)16-9(11(17)18)13(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1
InChIKeyCXACWRYLYQIBOR-GKAPJAKFSA-N
XLogP2.39
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 82821210
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
2-amino-2-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 120597101
2-(aminomethyl)-4,4-dimethyl-N-[1-(1,3-thiazol-2-yl)propyl]pentanamide
CID 107472241
1-(1,3-oxazol-2-yl)-3-[(1R)-1-(1,3-thiazol-2-yl)propyl]urea
CID 97307926
2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815807
2-[1-(1,3-thiazol-2-yl)propylamino]pentanoic acid
CID 83041635
5-(ethylamino)-N-[1-(1,3-thiazol-2-yl)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80616520
(2R)-2-amino-N-[1-(1,3-thiazol-2-yl)propyl]pentanamide
CID 103814744
4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240579
2-methyl-N-[1-(1,3-thiazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 79384523

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid (CID 103928082) is (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid is CCC(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)c1nccs1.
What is the InChIKey of (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid?
The InChIKey is CXACWRYLYQIBOR-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-8(10-14-6-7-20-10)15-12(19)16-9(11(17)18)13(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)(H2,15,16,19)/t8?,9-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid?
(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103928082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).