2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid

C18H28N4O3 — CID 95827139

IUPAC2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid
SMILESCc1nc(CCC(=O)NCC(=O)O)cc([C@@H]2CCCCN2C(C)C)n1
InChIInChI=1S/C18H28N4O3/c1-12(2)22-9-5-4-6-16(22)15-10-14(20-13(3)21-15)7-8-17(23)19-11-18(24)25/h10,12,16H,4-9,11H2,1-3H3,(H,19,23)(H,24,25)/t16-/m0/s1
InChIKeyCQJWLKGCPAXIEN-INIZCTEOSA-N
MW348.45 g/mol
LogP1.85
Rot. Bonds7

About 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid

2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid (PubChem CID 95827139) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid
PubChem CID95827139
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid
SMILESCc1nc(CCC(=O)NCC(=O)O)cc([C@@H]2CCCCN2C(C)C)n1
InChIInChI=1S/C18H28N4O3/c1-12(2)22-9-5-4-6-16(22)15-10-14(20-13(3)21-15)7-8-17(23)19-11-18(24)25/h10,12,16H,4-9,11H2,1-3H3,(H,19,23)(H,24,25)/t16-/m0/s1
InChIKeyCQJWLKGCPAXIEN-INIZCTEOSA-N
XLogP1.85
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid (CID 95827139) is 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid is Cc1nc(CCC(=O)NCC(=O)O)cc([C@@H]2CCCCN2C(C)C)n1.
What is the InChIKey of 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid?
The InChIKey is CQJWLKGCPAXIEN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(2)22-9-5-4-6-16(22)15-10-14(20-13(3)21-15)7-8-17(23)19-11-18(24)25/h10,12,16H,4-9,11H2,1-3H3,(H,19,23)(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid?
2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid has a molecular weight of 348.45 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid is sourced from PubChem (CID 95827139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).