4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid

C13H24N2O3S — CID 107475624

IUPAC4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)C1CSCCN1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)6-9(12(17)18)7-15-11(16)10-8-19-5-4-14-10/h9-10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQAYCCGIMMHTSRK-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.94
Rot. Bonds5

About 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid

4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid (PubChem CID 107475624) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid
PubChem CID107475624
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)C1CSCCN1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)6-9(12(17)18)7-15-11(16)10-8-19-5-4-14-10/h9-10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQAYCCGIMMHTSRK-UHFFFAOYSA-N
XLogP0.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid
CID 82908166
4,4-dimethyl-2-[(piperidine-2-carbonylamino)methyl]pentanoic acid
CID 107475538
4,4-dimethyl-2-[[(4-methylpiperidine-2-carbonyl)amino]methyl]pentanoic acid
CID 107475534
N-(2-pyrrolidin-1-ylpropyl)thiomorpholine-3-carboxamide
CID 82917775
N-(2,2,3,3-tetrafluoropropyl)thiomorpholine-3-carboxamide
CID 106291830
N-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-3-carboxamide
CID 82909171
N-[2-(dimethylamino)-2-phenylethyl]thiomorpholine-3-carboxamide
CID 82908479
N-prop-2-ynylthiomorpholine-3-carboxamide
CID 82905662
2-(thiomorpholine-3-carbonylamino)butanoic acid
CID 82908141
N-[2-(dimethylcarbamoylamino)ethyl]thiomorpholine-3-carboxamide
CID 83111071
2-[(cyclohexanecarbonylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473827
N-(2-aminoethyl)thiomorpholine-3-carboxamide
CID 82908482

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid (CID 107475624) is 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid is CC(C)(C)CC(CNC(=O)C1CSCCN1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid?
The InChIKey is QAYCCGIMMHTSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-13(2,3)6-9(12(17)18)7-15-11(16)10-8-19-5-4-14-10/h9-10,14H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid?
4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid has a molecular weight of 288.41 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(thiomorpholine-3-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 107475624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).