1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate

C27H30N2O5 — CID 57144604

IUPAC1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate
SMILESCCC[C@@H](C(=O)OCc1ccccc1N)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C27H30N2O5/c1-2-7-23(26(31)33-17-21-10-5-6-11-24(21)28)27(32)34-22(16-25(29)30)15-18-12-13-19-8-3-4-9-20(19)14-18/h3-6,8-14,22-23H,2,7,15-17,28H2,1H3,(H2,29,30)/t22-,23-/m0/s1
InChIKeyRETJPKWLPJFIJR-GOTSBHOMSA-N
MW462.55 g/mol
LogP3.91
Rot. Bonds11

About 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate (PubChem CID 57144604) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate.

Molecular Properties

Compound Name1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate
PubChem CID57144604
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate
SMILESCCC[C@@H](C(=O)OCc1ccccc1N)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C27H30N2O5/c1-2-7-23(26(31)33-17-21-10-5-6-11-24(21)28)27(32)34-22(16-25(29)30)15-18-12-13-19-8-3-4-9-20(19)14-18/h3-6,8-14,22-23H,2,7,15-17,28H2,1H3,(H2,29,30)/t22-,23-/m0/s1
InChIKeyRETJPKWLPJFIJR-GOTSBHOMSA-N
XLogP3.91
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate
CID 57012856
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate
CID 67644224
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
3-methyl-1-naphthalen-2-ylhexan-2-amine
CID 61080295
3-amino-5-naphthalen-2-yl-4-oxopentanamide
CID 157121137
2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
CID 157426488
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
CID 57257664
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
benzyl (2R)-3-naphthalen-2-yl-2-(2-naphthalen-2-ylacetyl)oxypropanoate
CID 153297044
N'-heptan-4-yloxy-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)butanediamide
CID 142075052
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate?
The IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate (CID 57144604) is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate.
What is the SMILES notation for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate?
The canonical SMILES for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate is CCC[C@@H](C(=O)OCc1ccccc1N)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1.
What is the InChIKey of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate?
The InChIKey is RETJPKWLPJFIJR-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-2-7-23(26(31)33-17-21-10-5-6-11-24(21)28)27(32)34-22(16-25(29)30)15-18-12-13-19-8-3-4-9-20(19)14-18/h3-6,8-14,22-23H,2,7,15-17,28H2,1H3,(H2,29,30)/t22-,23-/m0/s1.
What are the key properties of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate?
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate has a molecular weight of 462.55 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate is sourced from PubChem (CID 57144604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).