(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid

C8H12N4O4S — CID 107841233

IUPAC(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1nnc(NC(=O)NCC[C@H](O)C(=O)O)s1
InChIInChI=1S/C8H12N4O4S/c1-4-11-12-8(17-4)10-7(16)9-3-2-5(13)6(14)15/h5,13H,2-3H2,1H3,(H,14,15)(H2,9,10,12,16)/t5-/m0/s1
InChIKeyPMXBKLJGQWUMTQ-YFKPBYRVSA-N
MW260.27 g/mol
LogP-0.20
Rot. Bonds5

About (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 107841233) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID107841233
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1nnc(NC(=O)NCC[C@H](O)C(=O)O)s1
InChIInChI=1S/C8H12N4O4S/c1-4-11-12-8(17-4)10-7(16)9-3-2-5(13)6(14)15/h5,13H,2-3H2,1H3,(H,14,15)(H2,9,10,12,16)/t5-/m0/s1
InChIKeyPMXBKLJGQWUMTQ-YFKPBYRVSA-N
XLogP-0.20
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 21417198
(2S)-4-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007761
(2R)-4-amino-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 114005864
(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
CID 104873953
(2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
CID 104873943
2-hydroxy-4-[1-(2H-tetrazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 107839418
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
4-[[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 104963974
(2S)-2-hydroxy-4-(pentan-3-ylcarbamoylamino)butanoic acid
CID 107837790
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104873963
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (CID 107841233) is (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is Cc1nnc(NC(=O)NCC[C@H](O)C(=O)O)s1.
What is the InChIKey of (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is PMXBKLJGQWUMTQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-4-11-12-8(17-4)10-7(16)9-3-2-5(13)6(14)15/h5,13H,2-3H2,1H3,(H,14,15)(H2,9,10,12,16)/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 260.27 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107841233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).