(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid

C14H15N3O3S — CID 129470279

IUPAC(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1nnsc1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-9-12(21-16-15-9)13(18)17(2)11(14(19)20)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyMTONCLODZGQTTN-NSHDSACASA-N
MW305.36 g/mol
LogP1.61
Rot. Bonds5

About (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 129470279) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID129470279
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1nnsc1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-9-12(21-16-15-9)13(18)17(2)11(14(19)20)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyMTONCLODZGQTTN-NSHDSACASA-N
XLogP1.61
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]-3-phenylpropanoic acid
CID 166317439
N-benzyl-N-ethyl-4-methylthiadiazole-5-carboxamide
CID 70606713
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
CID 160513351
CID 160513351
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N,4-dimethylthiadiazole-5-carboxamide
CID 100624175
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid (CID 129470279) is (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid is Cc1nnsc1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is MTONCLODZGQTTN-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-12(21-16-15-9)13(18)17(2)11(14(19)20)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(4-methylthiadiazole-5-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 129470279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).