2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid

C18H25N3O4S — CID 122079022

IUPAC2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H25N3O4S/c1-12-4-5-14(16(22)21-6-8-26-9-7-21)10-15(12)19-18(25)20(3)11-13(2)17(23)24/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyOPEUGDCPBHZTHT-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.37
Rot. Bonds5

About 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid (PubChem CID 122079022) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
PubChem CID122079022
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C18H25N3O4S/c1-12-4-5-14(16(22)21-6-8-26-9-7-21)10-15(12)19-18(25)20(3)11-13(2)17(23)24/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyOPEUGDCPBHZTHT-UHFFFAOYSA-N
XLogP2.37
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 146085920
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122076338
2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid
CID 122073897
2-methyl-3-[methyl-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074817
1-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86899655
4-[2-methyl-5-(thiomorpholine-4-carbonyl)anilino]cyclohexane-1-carboxylic acid
CID 122029766
2-methyl-3-[methyl-[[2-methyl-5-(1,3-oxazol-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122088128
N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 119310578
(4-hydrazinyl-3-methylphenyl)-thiomorpholin-4-ylmethanone
CID 63211977
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid (CID 122079022) is 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid is Cc1ccc(C(=O)N2CCSCC2)cc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is OPEUGDCPBHZTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12-4-5-14(16(22)21-6-8-26-9-7-21)10-15(12)19-18(25)20(3)11-13(2)17(23)24/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122079022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).