(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid

C19H24N2O4 — CID 67056339

IUPAC(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
SMILESCC#CCOc1ccc(C(=O)NC[C@@H](C(=O)O)N2CCCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-2-3-13-25-16-9-7-15(8-10-16)18(22)20-14-17(19(23)24)21-11-5-4-6-12-21/h7-10,17H,4-6,11-14H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyMMVUOAISBUKBIP-KRWDZBQOSA-N
MW344.41 g/mol
LogP1.76
Rot. Bonds7

About (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid

(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid (PubChem CID 67056339) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
PubChem CID67056339
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
SMILESCC#CCOc1ccc(C(=O)NC[C@@H](C(=O)O)N2CCCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-2-3-13-25-16-9-7-15(8-10-16)18(22)20-14-17(19(23)24)21-11-5-4-6-12-21/h7-10,17H,4-6,11-14H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyMMVUOAISBUKBIP-KRWDZBQOSA-N
XLogP1.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
CID 123687132
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
3-[[4-[(4-cyanophenyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoic acid
CID 67056388
methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
CID 88876311
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056980
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 112503883
N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
CID 75602172
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 17012429
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
CID 52984636
4-butoxy-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 43843308
4-butoxy-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35340992

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid?
The IUPAC name of (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid (CID 67056339) is (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid is CC#CCOc1ccc(C(=O)NC[C@@H](C(=O)O)N2CCCCC2)cc1.
What is the InChIKey of (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid?
The InChIKey is MMVUOAISBUKBIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-2-3-13-25-16-9-7-15(8-10-16)18(22)20-14-17(19(23)24)21-11-5-4-6-12-21/h7-10,17H,4-6,11-14H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid?
(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid has a molecular weight of 344.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid is sourced from PubChem (CID 67056339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).