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

C13H14N4O3S — CID 104874325

IUPAC(2S)-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-/m0/s1
InChIKeyQGWPIAVGZOQVPN-JTQLQIEISA-N
MW306.35 g/mol
LogP1.66
Rot. Bonds5

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

(2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 104874325) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID104874325
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2S)-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-/m0/s1
InChIKeyQGWPIAVGZOQVPN-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

(2S)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 122049499
2-Phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304313
(2R)-3-phenyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 122050612
5-Phenyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 122064155
2-methyl-N-[1-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]propanamide
CID 21359124
methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]-3-phenylpropanoate
CID 22887925
Ethyl 3-phenyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]propanoate
CID 68939698
5-Benzyl-3-[[5-(methylamino)-1,2,4-thiadiazol-3-yl]methyl]imidazolidine-2,4-dione
CID 155019272
(2S)-2-[[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-cyclohexa-1,5-dien-3-yn-1-ylpropanoic acid
CID 167189714
(2S)-2-[(5-methyl-1,2,4-oxadiazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 64339613
2-[(5-Methyl-1,2,4-oxadiazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 64340959
Methyl 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-2-phenylacetate
CID 65267603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid (CID 104874325) is (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-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 (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is QGWPIAVGZOQVPN-JTQLQIEISA-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-/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-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 (2S)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 104874325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).