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

C13H14N4O3S — CID 104902527

IUPAC(2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1nsc(NC(=O)N[C@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C13H14N4O3S/c1-8-14-13(21-17-8)16-12(20)15-10(11(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,18,19)(H2,14,15,16,17,20)/t10-/m1/s1
InChIKeyQGWPIAVGZOQVPN-SNVBAGLBSA-N
MW306.35 g/mol
LogP1.66
Rot. Bonds5

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

(2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 104902527) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID104902527
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1nsc(NC(=O)N[C@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C13H14N4O3S/c1-8-14-13(21-17-8)16-12(20)15-10(11(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,18,19)(H2,14,15,16,17,20)/t10-/m1/s1
InChIKeyQGWPIAVGZOQVPN-SNVBAGLBSA-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

(2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104874325
(2R)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902316
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104873963
(2R)-5-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-5-oxopentanoic acid
CID 107831142
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2R)-2-[(1-methylpyrazol-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902353
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid
CID 19704066
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61199623
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid (CID 104902527) is (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid is Cc1nsc(NC(=O)N[C@H](Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is QGWPIAVGZOQVPN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-14-13(21-17-8)16-12(20)15-10(11(18)19)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,18,19)(H2,14,15,16,17,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
(2R)-2-[(3-methyl-1,2,4-thiadiazol-5-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 (2R)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 104902527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).