2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate

C27H53NO4 — CID 99121364

IUPAC2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C[C@H](O)COCCCCCCCCCCCCCC)C(C)(C)C
InChIInChI=1S/C27H53NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-31-23-25(29)22-28(27(4,5)6)19-21-32-26(30)24(2)3/h25,29H,2,7-23H2,1,3-6H3/t25-/m0/s1
InChIKeyNDYAZZJNSWTSHY-VWLOTQADSA-N
MW455.72 g/mol
LogP6.28
Rot. Bonds21

About 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate

2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 99121364) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID99121364
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Name2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(C[C@H](O)COCCCCCCCCCCCCCC)C(C)(C)C
InChIInChI=1S/C27H53NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-31-23-25(29)22-28(27(4,5)6)19-21-32-26(30)24(2)3/h25,29H,2,7-23H2,1,3-6H3/t25-/m0/s1
InChIKeyNDYAZZJNSWTSHY-VWLOTQADSA-N
XLogP6.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 88693106
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate (CID 99121364) is 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(C[C@H](O)COCCCCCCCCCCCCCC)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is NDYAZZJNSWTSHY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H53NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-31-23-25(29)22-28(27(4,5)6)19-21-32-26(30)24(2)3/h25,29H,2,7-23H2,1,3-6H3/t25-/m0/s1.
What are the key properties of 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate?
2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 455.72 g/mol, XLogP of 6.28, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(2S)-2-hydroxy-3-tetradecoxypropyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 99121364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).