(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid

C22H31NO5 — CID 160592192

IUPAC(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](CC(=O)OCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C22H31NO5/c1-5-19(24)23-13-7-6-8-17(21(26)27)14-20(25)28-15-16-9-11-18(12-10-16)22(2,3)4/h5,9-12,17H,1,6-8,13-15H2,2-4H3,(H,23,24)(H,26,27)/t17-/m1/s1
InChIKeyRDEFKLJXHGNMDM-QGZVFWFLSA-N
MW389.49 g/mol
LogP3.59
Rot. Bonds11

About (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid

(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 160592192) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid
PubChem CID160592192
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](CC(=O)OCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C22H31NO5/c1-5-19(24)23-13-7-6-8-17(21(26)27)14-20(25)28-15-16-9-11-18(12-10-16)22(2,3)4/h5,9-12,17H,1,6-8,13-15H2,2-4H3,(H,23,24)(H,26,27)/t17-/m1/s1
InChIKeyRDEFKLJXHGNMDM-QGZVFWFLSA-N
XLogP3.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
CID 159802119
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860645
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
CID 11641210
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]butanedioate
CID 165035416
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid (CID 160592192) is (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCC[C@H](CC(=O)OCc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is RDEFKLJXHGNMDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-19(24)23-13-7-6-8-17(21(26)27)14-20(25)28-15-16-9-11-18(12-10-16)22(2,3)4/h5,9-12,17H,1,6-8,13-15H2,2-4H3,(H,23,24)(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid?
(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 389.49 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 160592192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).