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

C10H16N4O3S — CID 104873953

IUPAC(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
SMILESCc1nnc(NC(=O)N[C@@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C10H16N4O3S/c1-5(2)4-7(8(15)16)11-9(17)12-10-14-13-6(3)18-10/h5,7H,4H2,1-3H3,(H,15,16)(H2,11,12,14,17)/t7-/m0/s1
InChIKeyOCDHSSQGPFLJGZ-ZETCQYMHSA-N
MW272.33 g/mol
LogP1.47
Rot. Bonds5

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

(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid (PubChem CID 104873953) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
PubChem CID104873953
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
SMILESCc1nnc(NC(=O)N[C@@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C10H16N4O3S/c1-5(2)4-7(8(15)16)11-9(17)12-10-14-13-6(3)18-10/h5,7H,4H2,1-3H3,(H,15,16)(H2,11,12,14,17)/t7-/m0/s1
InChIKeyOCDHSSQGPFLJGZ-ZETCQYMHSA-N
XLogP1.47
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-amino-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 114005864
(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262198
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 78976406
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104873963
(2S)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
CID 104873943
(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 61475554
(2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoic acid
CID 104895380
1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 21417198
(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-2-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 107841233
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid (CID 104873953) is (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid is Cc1nnc(NC(=O)N[C@@H](CC(C)C)C(=O)O)s1.
What is the InChIKey of (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid?
The InChIKey is OCDHSSQGPFLJGZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-5(2)4-7(8(15)16)11-9(17)12-10-14-13-6(3)18-10/h5,7H,4H2,1-3H3,(H,15,16)(H2,11,12,14,17)/t7-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 104873953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).