3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid

C14H20ClN3O5S — CID 155388408

IUPAC3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)CCC(=O)O)nc(Cl)n1
InChIInChI=1S/C14H20ClN3O5S/c1-2-11-8-23-5-4-18(11)12-7-10(16-14(15)17-12)9-24(21,22)6-3-13(19)20/h7,11H,2-6,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeySPMFAIVQABTEEX-NSHDSACASA-N
MW377.85 g/mol
LogP1.13
Rot. Bonds7

About 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid

3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid (PubChem CID 155388408) has the molecular formula C14H20ClN3O5S and a molecular weight of 377.85 g/mol. Its IUPAC name is 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
PubChem CID155388408
Molecular FormulaC14H20ClN3O5S
Molecular Weight377.85 g/mol
Exact Mass377.08
IUPAC Name3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)CCC(=O)O)nc(Cl)n1
InChIInChI=1S/C14H20ClN3O5S/c1-2-11-8-23-5-4-18(11)12-7-10(16-14(15)17-12)9-24(21,22)6-3-13(19)20/h7,11H,2-6,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeySPMFAIVQABTEEX-NSHDSACASA-N
XLogP1.13
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid?
The IUPAC name of 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid (CID 155388408) is 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid is CC[C@H]1COCCN1c1cc(CS(=O)(=O)CCC(=O)O)nc(Cl)n1.
What is the InChIKey of 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid?
The InChIKey is SPMFAIVQABTEEX-NSHDSACASA-N. The full InChI is InChI=1S/C14H20ClN3O5S/c1-2-11-8-23-5-4-18(11)12-7-10(16-14(15)17-12)9-24(21,22)6-3-13(19)20/h7,11H,2-6,8-9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid?
3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid has a molecular weight of 377.85 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid is sourced from PubChem (CID 155388408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).