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

C9H14N4O3S — CID 104873956

IUPAC(2S)-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-/m0/s1
InChIKeyDHRNDZQIKWSXEZ-LURJTMIESA-N
MW258.30 g/mol
LogP1.08
Rot. Bonds4

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

(2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 104873956) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID104873956
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2S)-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-/m0/s1
InChIKeyDHRNDZQIKWSXEZ-LURJTMIESA-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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Related Compounds

3-Methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
CID 114449337
(2S)-3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
CID 122049749
(2S)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methylbutanoic acid
CID 122049793
(2R)-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-3-methylbutanoic acid
CID 122050695
(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
CID 122050758
3-Methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192470
(2S)-3-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192948
Methyl 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoate
CID 65209476
3-Methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid
CID 65209477
4-Methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 65209531
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid
CID 65209701
2-Cyclopropyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 65209820

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (CID 104873956) is (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-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 (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is DHRNDZQIKWSXEZ-LURJTMIESA-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-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
(2S)-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 (2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 104873956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).