3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid

C13H21N5O4S — CID 122014211

IUPAC3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid
SMILESCCc1nnc(NC(=O)C(C)C(C)NC(=O)NCCC(=O)O)s1
InChIInChI=1S/C13H21N5O4S/c1-4-9-17-18-13(23-9)16-11(21)7(2)8(3)15-12(22)14-6-5-10(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)(H2,14,15,22)(H,16,18,21)
InChIKeyBDHWFBOHTQJDQP-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.84
Rot. Bonds8

About 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid

3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid (PubChem CID 122014211) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid
PubChem CID122014211
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC Name3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid
SMILESCCc1nnc(NC(=O)C(C)C(C)NC(=O)NCCC(=O)O)s1
InChIInChI=1S/C13H21N5O4S/c1-4-9-17-18-13(23-9)16-11(21)7(2)8(3)15-12(22)14-6-5-10(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)(H2,14,15,22)(H,16,18,21)
InChIKeyBDHWFBOHTQJDQP-UHFFFAOYSA-N
XLogP0.84
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanedioic acid
CID 107642531
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 103807918
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 107648177
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 103668444
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylamino)propanamide
CID 107641879
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120456
4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 122074087
2-[[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]acetyl]amino]acetic acid
CID 107642562
2-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 103827482
N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51144083
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473151
2-methylpropyl N-(5-ethyl-1,3,4-thiadiazol-2-yl)carbamate
CID 18877667

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid (CID 122014211) is 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid is CCc1nnc(NC(=O)C(C)C(C)NC(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is BDHWFBOHTQJDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-4-9-17-18-13(23-9)16-11(21)7(2)8(3)15-12(22)14-6-5-10(19)20/h7-8H,4-6H2,1-3H3,(H,19,20)(H2,14,15,22)(H,16,18,21).
What are the key properties of 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid?
3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 343.41 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-4-oxobutan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122014211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).