[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C24H25NO5 — CID 7623532

IUPAC[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H25NO5/c1-16(24(27)25-20-8-4-6-18-5-2-3-7-19(18)20)30-23(26)12-10-17-9-11-21-22(15-17)29-14-13-28-21/h2-3,5,7,9-12,15-16,20H,4,6,8,13-14H2,1H3,(H,25,27)/b12-10+/t16-,20-/m0/s1
InChIKeyZXCRQKWOTLDWMF-KZWPVFNASA-N
MW407.47 g/mol
LogP3.60
Rot. Bonds5

About [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7623532) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7623532
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H25NO5/c1-16(24(27)25-20-8-4-6-18-5-2-3-7-19(18)20)30-23(26)12-10-17-9-11-21-22(15-17)29-14-13-28-21/h2-3,5,7,9-12,15-16,20H,4,6,8,13-14H2,1H3,(H,25,27)/b12-10+/t16-,20-/m0/s1
InChIKeyZXCRQKWOTLDWMF-KZWPVFNASA-N
XLogP3.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623320
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623322
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812213
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849956
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654062
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18267217
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 16543446
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2449357
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8651690
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605139
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845866

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7623532) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is ZXCRQKWOTLDWMF-KZWPVFNASA-N. The full InChI is InChI=1S/C24H25NO5/c1-16(24(27)25-20-8-4-6-18-5-2-3-7-19(18)20)30-23(26)12-10-17-9-11-21-22(15-17)29-14-13-28-21/h2-3,5,7,9-12,15-16,20H,4,6,8,13-14H2,1H3,(H,25,27)/b12-10+/t16-,20-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7623532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).