(3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

C22H24N2O6 — CID 44581282

IUPAC(3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C22H24N2O6/c1-29-14-30-19-10-6-5-9-16(19)18(25)11-12-20(26)24-17(21(27)22(23)28)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H2,23,28)(H,24,26)/t17-/m0/s1
InChIKeySTORNBJJSZOHAD-KRWDZBQOSA-N
MW412.44 g/mol
LogP1.41
Rot. Bonds12

About (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

(3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581282) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581282
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C22H24N2O6/c1-29-14-30-19-10-6-5-9-16(19)18(25)11-12-20(26)24-17(21(27)22(23)28)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H2,23,28)(H,24,26)/t17-/m0/s1
InChIKeySTORNBJJSZOHAD-KRWDZBQOSA-N
XLogP1.41
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Methoxyphenyl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 16287058
2-methoxy-N-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 25161633
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-methoxyphenyl)-4-oxobutanamide
CID 44581195
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(4-methoxy-2-(methoxymethoxy)phenyl)-4-oxobutanamide
CID 44581320
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,5-dimethoxyphenyl)-4-oxobutanamide
CID 44581360
(S)-3-(4-(2,5-dimethoxyphenyl)-4-oxobutanamido)-N-(4-methoxyphenethyl)-2-oxo-4-phenylbutanamide
CID 44581412
2-methoxy-N-(1-phenylethyl)benzamide
CID 2826770
2-ethoxy-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4800188
2-methoxy-N-[3-[(4-methylcyclohexyl)amino]-3-oxopropyl]benzamide
CID 4963484
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-oxo-4H-chromene-2-carboxamide
CID 11406291
2-methoxy-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 24244515
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide
CID 44402434

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581282) is (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is STORNBJJSZOHAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-29-14-30-19-10-6-5-9-16(19)18(25)11-12-20(26)24-17(21(27)22(23)28)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H2,23,28)(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 412.44 g/mol, XLogP of 1.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-(methoxymethoxy)phenyl]-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).