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

C9H14N4O3S — CID 104873945

IUPAC(2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1nnc(NC(=O)N[C@@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C9H14N4O3S/c1-4(2)6(7(14)15)10-8(16)11-9-13-12-5(3)17-9/h4,6H,1-3H3,(H,14,15)(H2,10,11,13,16)/t6-/m1/s1
InChIKeyDHRNDZQIKWSXEZ-ZCFIWIBFSA-N
MW258.30 g/mol
LogP1.08
Rot. Bonds4

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

(2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 104873945) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID104873945
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCc1nnc(NC(=O)N[C@@H](C(=O)O)C(C)C)s1
InChIInChI=1S/C9H14N4O3S/c1-4(2)6(7(14)15)10-8(16)11-9-13-12-5(3)17-9/h4,6H,1-3H3,(H,14,15)(H2,10,11,13,16)/t6-/m1/s1
InChIKeyDHRNDZQIKWSXEZ-ZCFIWIBFSA-N
XLogP1.08
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (CID 104873945) is (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is Cc1nnc(NC(=O)N[C@@H](C(=O)O)C(C)C)s1.
What is the InChIKey of (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is DHRNDZQIKWSXEZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-4(2)6(7(14)15)10-8(16)11-9-13-12-5(3)17-9/h4,6H,1-3H3,(H,14,15)(H2,10,11,13,16)/t6-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
(2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 104873945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).