2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

C18H30N4O2 — CID 164637363

IUPAC2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2CCC[C@H](C(C)(C)C)CC2)cn1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)15-6-5-8-22(9-7-15)12-14-10-19-17(20-11-14)21(4)13-16(23)24/h10-11,15H,5-9,12-13H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyKUOHVZVHIDKXES-HNNXBMFYSA-N
MW334.46 g/mol
LogP2.65
Rot. Bonds5

About 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid

2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (PubChem CID 164637363) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
PubChem CID164637363
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(CN2CCC[C@H](C(C)(C)C)CC2)cn1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)15-6-5-8-22(9-7-15)12-14-10-19-17(20-11-14)21(4)13-16(23)24/h10-11,15H,5-9,12-13H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyKUOHVZVHIDKXES-HNNXBMFYSA-N
XLogP2.65
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid (CID 164637363) is 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ncc(CN2CCC[C@H](C(C)(C)C)CC2)cn1.
What is the InChIKey of 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
The InChIKey is KUOHVZVHIDKXES-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)15-6-5-8-22(9-7-15)12-14-10-19-17(20-11-14)21(4)13-16(23)24/h10-11,15H,5-9,12-13H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid?
2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid has a molecular weight of 334.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(4S)-4-tert-butylazepan-1-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 164637363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).