prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate

C21H31NO2 — CID 143106556

IUPACprop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate
SMILESC#CCOC(=O)C(C)(C)C(C)(C)CC(c1ccccc1)C(C)(C)N
InChIInChI=1S/C21H31NO2/c1-8-14-24-18(23)20(4,5)19(2,3)15-17(21(6,7)22)16-12-10-9-11-13-16/h1,9-13,17H,14-15,22H2,2-7H3
InChIKeyYIECHVZSAYGGQD-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.13
Rot. Bonds7

About prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate

prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate (PubChem CID 143106556) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate.

Molecular Properties

Compound Nameprop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate
PubChem CID143106556
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nameprop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate
SMILESC#CCOC(=O)C(C)(C)C(C)(C)CC(c1ccccc1)C(C)(C)N
InChIInChI=1S/C21H31NO2/c1-8-14-24-18(23)20(4,5)19(2,3)15-17(21(6,7)22)16-12-10-9-11-13-16/h1,9-13,17H,14-15,22H2,2-7H3
InChIKeyYIECHVZSAYGGQD-UHFFFAOYSA-N
XLogP4.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-phenylbutanoate
CID 78790069
prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate
CID 162407540
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 71052726
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
2,6-diamino-2,6-dimethyl-5-phenylheptan-3-ol;methane
CID 159372563
(1S)-1-phenyl-2-prop-2-ynoxyethanamine
CID 146597037
ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
CID 142295239
4,4-dimethyl-3-phenylpentanamide
CID 82077159
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
[(1R)-1-amino-1-naphthalen-1-ylethyl] (2R)-2-hydroxy-2-phenylacetate
CID 66777098

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The IUPAC name of prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate (CID 143106556) is prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate.
What is the SMILES notation for prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The canonical SMILES for prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate is C#CCOC(=O)C(C)(C)C(C)(C)CC(c1ccccc1)C(C)(C)N.
What is the InChIKey of prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The InChIKey is YIECHVZSAYGGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-8-14-24-18(23)20(4,5)19(2,3)15-17(21(6,7)22)16-12-10-9-11-13-16/h1,9-13,17H,14-15,22H2,2-7H3.
What are the key properties of prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate has a molecular weight of 329.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate is sourced from PubChem (CID 143106556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).