(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid

C13H21N3O3S — CID 10614110

IUPAC(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCCN(Cc1csc(C(C)C)n1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-5-16(13(19)14-9(4)12(17)18)6-10-7-20-11(15-10)8(2)3/h7-9H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyMAGJSSCTAHIVOX-VIFPVBQESA-N
MW299.40 g/mol
LogP2.27
Rot. Bonds6

About (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid

(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 10614110) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID10614110
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCCN(Cc1csc(C(C)C)n1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-5-16(13(19)14-9(4)12(17)18)6-10-7-20-11(15-10)8(2)3/h7-9H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyMAGJSSCTAHIVOX-VIFPVBQESA-N
XLogP2.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoate
CID 10616209
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid
CID 71132367
methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid
CID 70075528
methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate
CID 10663834
ethyl 2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]acetate
CID 10783432
3-[(Z)-2-aminoethenyl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 70837873
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 118297816
1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 89111494
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 111596280
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023
N-(1-hydroxypropan-2-yl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 110890212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid (CID 10614110) is (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid is CCN(Cc1csc(C(C)C)n1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is MAGJSSCTAHIVOX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-16(13(19)14-9(4)12(17)18)6-10-7-20-11(15-10)8(2)3/h7-9H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 10614110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).