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

C13H14N4O3S — CID 104873963

IUPAC(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)s1
InChIInChI=1S/C13H14N4O3S/c1-8-16-17-13(21-8)15-12(20)14-10(11(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,18,19)(H2,14,15,17,20)/t10-/m0/s1
InChIKeyXMHZTFRGSGGESF-JTQLQIEISA-N
MW306.35 g/mol
LogP1.66
Rot. Bonds5

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

(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 104873963) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID104873963
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)s1
InChIInChI=1S/C13H14N4O3S/c1-8-16-17-13(21-8)15-12(20)14-10(11(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,18,19)(H2,14,15,17,20)/t10-/m0/s1
InChIKeyXMHZTFRGSGGESF-JTQLQIEISA-N
XLogP1.66
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.66
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)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902316
(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
CID 104873953
(2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104874325
(2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902527
(2R)-3-(1H-imidazol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanoic acid
CID 104895380
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S)-1-phenyl-2-pyridin-2-ylethyl]urea
CID 129358685
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea
CID 60565291
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid (CID 104873963) is (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid is Cc1nnc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)s1.
What is the InChIKey of (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is XMHZTFRGSGGESF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-16-17-13(21-8)15-12(20)14-10(11(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,18,19)(H2,14,15,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 104873963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).