(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide

C21H31NO7 — CID 152816433

IUPAC(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
SMILESCOCCOc1ccc(CCC(=O)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIInChI=1S/C21H31NO7/c1-21(2,14-23)19(26)20(27)22-11-10-18(25)17(24)9-6-15-4-7-16(8-5-15)29-13-12-28-3/h4-5,7-8,19,23,26H,6,9-14H2,1-3H3,(H,22,27)/t19-/m0/s1
InChIKeySSLWZBNNPYTKJL-IBGZPJMESA-N
MW409.48 g/mol
LogP0.67
Rot. Bonds14

About (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide

(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide (PubChem CID 152816433) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
PubChem CID152816433
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
SMILESCOCCOc1ccc(CCC(=O)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIInChI=1S/C21H31NO7/c1-21(2,14-23)19(26)20(27)22-11-10-18(25)17(24)9-6-15-4-7-16(8-5-15)29-13-12-28-3/h4-5,7-8,19,23,26H,6,9-14H2,1-3H3,(H,22,27)/t19-/m0/s1
InChIKeySSLWZBNNPYTKJL-IBGZPJMESA-N
XLogP0.67
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
CID 123600266
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(6-naphthalen-1-yl-3,4-dioxohexyl)butanamide
CID 148588467
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(4-phenoxybutyl)butanamide
CID 125469748
N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118353377
N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081
(2R)-2,4-dihydroxy-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 25170715
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylcarbamic acid
CID 135240470
1-(2-methoxyethoxy)-4-(3-methylbutyl)benzene
CID 156727019
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 154385083
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide?
The IUPAC name of (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide (CID 152816433) is (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide is COCCOc1ccc(CCC(=O)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1.
What is the InChIKey of (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide?
The InChIKey is SSLWZBNNPYTKJL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31NO7/c1-21(2,14-23)19(26)20(27)22-11-10-18(25)17(24)9-6-15-4-7-16(8-5-15)29-13-12-28-3/h4-5,7-8,19,23,26H,6,9-14H2,1-3H3,(H,22,27)/t19-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide?
(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide has a molecular weight of 409.48 g/mol, XLogP of 0.67, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 152816433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).