4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid

C18H26N2O3S — CID 122027723

IUPAC4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid
SMILESCC1(C)CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCS1
InChIInChI=1S/C18H26N2O3S/c1-18(2)13-20(10-11-24-18)17(23)19-15(8-9-16(21)22)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyDPRZZZQXAGNLNX-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.00
Rot. Bonds6

About 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid

4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid (PubChem CID 122027723) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid
PubChem CID122027723
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid
SMILESCC1(C)CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCS1
InChIInChI=1S/C18H26N2O3S/c1-18(2)13-20(10-11-24-18)17(23)19-15(8-9-16(21)22)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyDPRZZZQXAGNLNX-UHFFFAOYSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-4-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 122028048
4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027990
4-[(3-methylpyrrolidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 120728792
4-[[3-methyl-3-(2,2,2-trifluoroethyl)azetidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027435
4-[[3-(hydroxymethyl)-3-propylpyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122027615
4-[[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028070
4-[(4,4-difluoro-3-methylpiperidine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027602
4-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028159
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-5-phenylpentanoic acid
CID 122027205
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-5-phenylpentanoic acid
CID 122027700
4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027125

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid (CID 122027723) is 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid is CC1(C)CN(C(=O)NC(CCC(=O)O)Cc2ccccc2)CCS1.
What is the InChIKey of 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid?
The InChIKey is DPRZZZQXAGNLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2)13-20(10-11-24-18)17(23)19-15(8-9-16(21)22)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid?
4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid has a molecular weight of 350.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).