2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid

C21H34N4O3S — CID 143881544

IUPAC2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ncc1C(=O)NC(CC)CCC
InChIInChI=1S/C21H34N4O3S/c1-4-8-16(6-3)23-19(28)17-13-22-21(24-20(17)29-11-5-2)25-10-7-9-15(14-25)12-18(26)27/h13,15-16H,4-12,14H2,1-3H3,(H,23,28)(H,26,27)/t15-,16?/m0/s1
InChIKeyKCJAEPZTHPYJEX-VYRBHSGPSA-N
MW422.60 g/mol
LogP3.98
Rot. Bonds11

About 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid (PubChem CID 143881544) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
PubChem CID143881544
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ncc1C(=O)NC(CC)CCC
InChIInChI=1S/C21H34N4O3S/c1-4-8-16(6-3)23-19(28)17-13-22-21(24-20(17)29-11-5-2)25-10-7-9-15(14-25)12-18(26)27/h13,15-16H,4-12,14H2,1-3H3,(H,23,28)(H,26,27)/t15-,16?/m0/s1
InChIKeyKCJAEPZTHPYJEX-VYRBHSGPSA-N
XLogP3.98
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid (CID 143881544) is 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid is CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ncc1C(=O)NC(CC)CCC.
What is the InChIKey of 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
The InChIKey is KCJAEPZTHPYJEX-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-4-8-16(6-3)23-19(28)17-13-22-21(24-20(17)29-11-5-2)25-10-7-9-15(14-25)12-18(26)27/h13,15-16H,4-12,14H2,1-3H3,(H,23,28)(H,26,27)/t15-,16?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid has a molecular weight of 422.60 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 143881544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).