(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

C9H13N3O4S — CID 63283721

IUPAC(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncsc1CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-5-7(17-4-11-5)2-10-9(16)12-6(3-13)8(14)15/h4,6,13H,2-3H2,1H3,(H,14,15)(H2,10,12,16)/t6-/m0/s1
InChIKeyOVSFCSVILSQHJB-LURJTMIESA-N
MW259.29 g/mol
LogP-0.30
Rot. Bonds5

About (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (PubChem CID 63283721) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
PubChem CID63283721
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
SMILESCc1ncsc1CNC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-5-7(17-4-11-5)2-10-9(16)12-6(3-13)8(14)15/h4,6,13H,2-3H2,1H3,(H,14,15)(H2,10,12,16)/t6-/m0/s1
InChIKeyOVSFCSVILSQHJB-LURJTMIESA-N
XLogP-0.30
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 81081279
(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 54962472
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111455236
(2S)-2-hydroxy-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 107839922
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 109389967
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-propylurea
CID 115612251
4-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 63284168
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 96518675
(2R)-2-hydroxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 130609015
1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111115235

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid (CID 63283721) is (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is Cc1ncsc1CNC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is OVSFCSVILSQHJB-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5-7(17-4-11-5)2-10-9(16)12-6(3-13)8(14)15/h4,6,13H,2-3H2,1H3,(H,14,15)(H2,10,12,16)/t6-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of -0.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 63283721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).