1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate

C16H20N2O5 — CID 156733640

IUPAC1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)Oc1ccc(CC(N)C(=O)NC)cc1
InChIInChI=1S/C16H20N2O5/c1-10(8-14(19)22-3)16(21)23-12-6-4-11(5-7-12)9-13(17)15(20)18-2/h4-7,13H,1,8-9,17H2,2-3H3,(H,18,20)
InChIKeyJDMUNSCZGJWYJI-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.33
Rot. Bonds7

About 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 156733640) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate
PubChem CID156733640
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC)C(=O)Oc1ccc(CC(N)C(=O)NC)cc1
InChIInChI=1S/C16H20N2O5/c1-10(8-14(19)22-3)16(21)23-12-6-4-11(5-7-12)9-13(17)15(20)18-2/h4-7,13H,1,8-9,17H2,2-3H3,(H,18,20)
InChIKeyJDMUNSCZGJWYJI-UHFFFAOYSA-N
XLogP0.33
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 156733624
2-amino-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 116850478
2-amino-3-(4-but-2-ynoxyphenyl)-N-methylpropanamide;hydrochloride
CID 118158118
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid
CID 90775747
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
CID 139409188
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2S)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 66750831

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate (CID 156733640) is 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OC)C(=O)Oc1ccc(CC(N)C(=O)NC)cc1.
What is the InChIKey of 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is JDMUNSCZGJWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(8-14(19)22-3)16(21)23-12-6-4-11(5-7-12)9-13(17)15(20)18-2/h4-7,13H,1,8-9,17H2,2-3H3,(H,18,20).
What are the key properties of 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 320.35 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[2-amino-3-(methylamino)-3-oxopropyl]phenyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 156733640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).