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

C10H15N3O3S — CID 54962423

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1cnc(C)s1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-3-8(9(14)15)13-10(16)12-5-7-4-11-6(2)17-7/h4,8H,3,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyHSMNUCYHIZJWQT-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.11
Rot. Bonds5

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

2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54962423) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
PubChem CID54962423
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1cnc(C)s1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-3-8(9(14)15)13-10(16)12-5-7-4-11-6(2)17-7/h4,8H,3,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyHSMNUCYHIZJWQT-UHFFFAOYSA-N
XLogP1.11
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 54962472
(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
CID 107839056
(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
CID 106374415
5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanoic acid
CID 82848419
2-[(5-ethyl-1,3-oxazol-2-yl)methylcarbamoylamino]butanoic acid
CID 106374246
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 79023293
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]hexanoic acid
CID 103243285
methyl 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 115353240
1-[1-(2-methylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841602
2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992250
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55057146
2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (CID 54962423) is 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is CCC(NC(=O)NCc1cnc(C)s1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is HSMNUCYHIZJWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-3-8(9(14)15)13-10(16)12-5-7-4-11-6(2)17-7/h4,8H,3,5H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.11, 5 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]butanoic acid is sourced from PubChem (CID 54962423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).