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

C13H21N3O3S — CID 103994731

IUPAC(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1nc(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)cs1
InChIInChI=1S/C13H21N3O3S/c1-8-15-9(7-20-8)5-6-14-12(19)16-10(11(17)18)13(2,3)4/h7,10H,5-6H2,1-4H3,(H,17,18)(H2,14,16,19)/t10-/m1/s1
InChIKeyMRLPNHHRGRSKQU-SNVBAGLBSA-N
MW299.40 g/mol
LogP1.79
Rot. Bonds5

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

(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 103994731) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID103994731
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1nc(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)cs1
InChIInChI=1S/C13H21N3O3S/c1-8-15-9(7-20-8)5-6-14-12(19)16-10(11(17)18)13(2,3)4/h7,10H,5-6H2,1-4H3,(H,17,18)(H2,14,16,19)/t10-/m1/s1
InChIKeyMRLPNHHRGRSKQU-SNVBAGLBSA-N
XLogP1.79
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 ≤ 51.79
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)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106038811
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
2-amino-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620151
2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106035468
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
CID 95590660
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038535
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]acetamide
CID 106041035
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 114139537

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 103994731) is (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid is Cc1nc(CCNC(=O)N[C@H](C(=O)O)C(C)(C)C)cs1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is MRLPNHHRGRSKQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8-15-9(7-20-8)5-6-14-12(19)16-10(11(17)18)13(2,3)4/h7,10H,5-6H2,1-4H3,(H,17,18)(H2,14,16,19)/t10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103994731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).