(4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide

C23H37N3O6 — CID 144875215

IUPAC(4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CC(=O)c1ccc2c(c1)CCC(C)(C)O2.CO.NC(=O)CC[C@H](N)C=O
InChIInChI=1S/C13H16O2.C5H10N2O2.C4H7NO.CH4O/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12;6-4(3-8)1-2-5(7)9;1-3(2)4(5)6;1-2/h4-5,8H,6-7H2,1-3H3;3-4H,1-2,6H2,(H2,7,9);1H2,2H3,(H2,5,6);2H,1H3/t;4-;;/m.0../s1
InChIKeyCEIRYFYYHVMHJA-HWBXBCIZSA-N
MW451.56 g/mol
LogP1.43
Rot. Bonds6

About (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide

(4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide (PubChem CID 144875215) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide.

Molecular Properties

Compound Name(4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide
PubChem CID144875215
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Name(4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide
SMILESC=C(C)C(N)=O.CC(=O)c1ccc2c(c1)CCC(C)(C)O2.CO.NC(=O)CC[C@H](N)C=O
InChIInChI=1S/C13H16O2.C5H10N2O2.C4H7NO.CH4O/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12;6-4(3-8)1-2-5(7)9;1-3(2)4(5)6;1-2/h4-5,8H,6-7H2,1-3H3;3-4H,1-2,6H2,(H2,7,9);1H2,2H3,(H2,5,6);2H,1H3/t;4-;;/m.0../s1
InChIKeyCEIRYFYYHVMHJA-HWBXBCIZSA-N
XLogP1.43
TPSA175.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
CID 117097127
methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
CID 44584092
(1R)-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanamine
CID 42129765
(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 68802601
6-hydroxy-2,2-dimethyl-3,4-dihydrochromene-7-carbaldehyde
CID 20818420
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 62325780
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)benzamide
CID 139221686
6-acetyl-3,4-dihydrochromen-2-one
CID 14614729
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide?
The IUPAC name of (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide (CID 144875215) is (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide.
What is the SMILES notation for (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide?
The canonical SMILES for (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide is C=C(C)C(N)=O.CC(=O)c1ccc2c(c1)CCC(C)(C)O2.CO.NC(=O)CC[C@H](N)C=O.
What is the InChIKey of (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide?
The InChIKey is CEIRYFYYHVMHJA-HWBXBCIZSA-N. The full InChI is InChI=1S/C13H16O2.C5H10N2O2.C4H7NO.CH4O/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12;6-4(3-8)1-2-5(7)9;1-3(2)4(5)6;1-2/h4-5,8H,6-7H2,1-3H3;3-4H,1-2,6H2,(H2,7,9);1H2,2H3,(H2,5,6);2H,1H3/t;4-;;/m.0../s1.
What are the key properties of (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide?
(4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide has a molecular weight of 451.56 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide is sourced from PubChem (CID 144875215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).