(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid

C11H17N3O4S — CID 80757573

IUPAC(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)N[C@H](CO)C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-5-9(19-7(3)12-5)6(2)13-11(18)14-8(4-15)10(16)17/h6,8,15H,4H2,1-3H3,(H,16,17)(H2,13,14,18)/t6?,8-/m1/s1
InChIKeyQQKRVHVTYJIWIC-QFSRMBNQSA-N
MW287.34 g/mol
LogP0.57
Rot. Bonds5

About (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid

(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 80757573) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID80757573
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCc1nc(C)c(C(C)NC(=O)N[C@H](CO)C(=O)O)s1
InChIInChI=1S/C11H17N3O4S/c1-5-9(19-7(3)12-5)6(2)13-11(18)14-8(4-15)10(16)17/h6,8,15H,4H2,1-3H3,(H,16,17)(H2,13,14,18)/t6?,8-/m1/s1
InChIKeyQQKRVHVTYJIWIC-QFSRMBNQSA-N
XLogP0.57
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 79801901
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pentanoic acid
CID 65054987
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47329251
2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide
CID 54963072
1-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446585
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid
CID 79391642
1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylthiourea
CID 115588039
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]cyclopropanecarboxamide
CID 47317373
1-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(1R)-1-(3-fluorophenyl)ethyl]urea
CID 94651497

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid (CID 80757573) is (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid is Cc1nc(C)c(C(C)NC(=O)N[C@H](CO)C(=O)O)s1.
What is the InChIKey of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is QQKRVHVTYJIWIC-QFSRMBNQSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-5-9(19-7(3)12-5)6(2)13-11(18)14-8(4-15)10(16)17/h6,8,15H,4H2,1-3H3,(H,16,17)(H2,13,14,18)/t6?,8-/m1/s1.
What are the key properties of (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80757573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).