(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid

C22H31N3O4 — CID 170166984

IUPAC(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCC#Cc1cncc(N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-11-7-5-4-6-9-17-13-19(15-23-14-17)25-12-8-10-18(16-25)20(26)27/h13-15,18H,4-5,7-8,10-12,16H2,1-3H3,(H,24,28)(H,26,27)/t18-/m0/s1
InChIKeyNQRJNWCSZAPTKI-SFHVURJKSA-N
MW401.51 g/mol
LogP3.43
Rot. Bonds6

About (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid

(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 170166984) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid
PubChem CID170166984
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCC#Cc1cncc(N2CCC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-11-7-5-4-6-9-17-13-19(15-23-14-17)25-12-8-10-18(16-25)20(26)27/h13-15,18H,4-5,7-8,10-12,16H2,1-3H3,(H,24,28)(H,26,27)/t18-/m0/s1
InChIKeyNQRJNWCSZAPTKI-SFHVURJKSA-N
XLogP3.43
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid (CID 170166984) is (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)NCCCCC#Cc1cncc(N2CCC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is NQRJNWCSZAPTKI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-11-7-5-4-6-9-17-13-19(15-23-14-17)25-12-8-10-18(16-25)20(26)27/h13-15,18H,4-5,7-8,10-12,16H2,1-3H3,(H,24,28)(H,26,27)/t18-/m0/s1.
What are the key properties of (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid?
(3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]-3-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 170166984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).