5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid

C16H21NO3 — CID 58052647

IUPAC5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid
SMILESCc1ccc(CC(CO)N(C)CC#CCC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-13-6-8-14(9-7-13)11-15(12-18)17(2)10-4-3-5-16(19)20/h6-9,15,18H,5,10-12H2,1-2H3,(H,19,20)
InChIKeyZTGLSZROTREPEZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.31
Rot. Bonds6

About 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid

5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid (PubChem CID 58052647) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid.

Molecular Properties

Compound Name5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid
PubChem CID58052647
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid
SMILESCc1ccc(CC(CO)N(C)CC#CCC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-13-6-8-14(9-7-13)11-15(12-18)17(2)10-4-3-5-16(19)20/h6-9,15,18H,5,10-12H2,1-2H3,(H,19,20)
InChIKeyZTGLSZROTREPEZ-UHFFFAOYSA-N
XLogP1.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-cyano-3-(4-methylphenyl)propan-2-yl]-methylamino]acetic acid
CID 122415278
3-[[methyl-[1-(4-methylphenyl)butan-2-yl]carbamoyl]amino]propanoic acid
CID 122017579
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663405
3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal
CID 58052644
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
(2R)-2-methyl-3-(4-methylphenyl)propan-1-ol
CID 59708463
(2S)-2-amino-3-(4-methylphenyl)propan-1-ol
CID 28804561
6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
CID 114190057
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-N-methyl-2-phenylacetamide
CID 2106709
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
N-methyl-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 165361906

Frequently Asked Questions

What is the IUPAC name of 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid?
The IUPAC name of 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid (CID 58052647) is 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid.
What is the SMILES notation for 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid?
The canonical SMILES for 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid is Cc1ccc(CC(CO)N(C)CC#CCC(=O)O)cc1.
What is the InChIKey of 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid?
The InChIKey is ZTGLSZROTREPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13-6-8-14(9-7-13)11-15(12-18)17(2)10-4-3-5-16(19)20/h6-9,15,18H,5,10-12H2,1-2H3,(H,19,20).
What are the key properties of 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid?
5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]-methylamino]pent-3-ynoic acid is sourced from PubChem (CID 58052647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).