2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

C11H17N3O3S — CID 54962424

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1cnc(C)s1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-3-4-9(10(15)16)14-11(17)13-6-8-5-12-7(2)18-8/h5,9H,3-4,6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyVQVVOBRCPARQPA-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.50
Rot. Bonds6

About 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid

2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 54962424) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
PubChem CID54962424
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1cnc(C)s1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-3-4-9(10(15)16)14-11(17)13-6-8-5-12-7(2)18-8/h5,9H,3-4,6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyVQVVOBRCPARQPA-UHFFFAOYSA-N
XLogP1.50
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265666
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 79800825
3,3,3-Trifluoro-2-methyl-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
CID 113512640
(2R)-3-methyl-2-(1,3-thiazol-5-ylmethylcarbamoylamino)butanoic acid
CID 54202469
(2S)-3-methyl-2-(1,3-thiazol-5-ylmethylcarbamoylamino)butanoic acid
CID 57164702
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 57777189
methyl (2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721282
(2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721292
methyl (2S)-2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721293
(2S)-4-hydroxy-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721295
(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721304
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721323

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid (CID 54962424) is 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is CCCC(NC(=O)NCc1cnc(C)s1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is VQVVOBRCPARQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-4-9(10(15)16)14-11(17)13-6-8-5-12-7(2)18-8/h5,9H,3-4,6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid?
2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 54962424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).