methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate

C19H21NO5 — CID 70526476

IUPACmethyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate
SMILESC=CCOC(=O)N(c1c(OC)ccc2ccccc12)[C@@H](C)C(=O)OC
InChIInChI=1S/C19H21NO5/c1-5-12-25-19(22)20(13(2)18(21)24-4)17-15-9-7-6-8-14(15)10-11-16(17)23-3/h5-11,13H,1,12H2,2-4H3/t13-/m0/s1
InChIKeyBOCOOMUVSUGPKQ-ZDUSSCGKSA-N
MW343.38 g/mol
LogP3.54
Rot. Bonds6

About methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate

methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate (PubChem CID 70526476) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate
PubChem CID70526476
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate
SMILESC=CCOC(=O)N(c1c(OC)ccc2ccccc12)[C@@H](C)C(=O)OC
InChIInChI=1S/C19H21NO5/c1-5-12-25-19(22)20(13(2)18(21)24-4)17-15-9-7-6-8-14(15)10-11-16(17)23-3/h5-11,13H,1,12H2,2-4H3/t13-/m0/s1
InChIKeyBOCOOMUVSUGPKQ-ZDUSSCGKSA-N
XLogP3.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate (CID 70526476) is methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate is C=CCOC(=O)N(c1c(OC)ccc2ccccc12)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate?
The InChIKey is BOCOOMUVSUGPKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO5/c1-5-12-25-19(22)20(13(2)18(21)24-4)17-15-9-7-6-8-14(15)10-11-16(17)23-3/h5-11,13H,1,12H2,2-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate?
methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate has a molecular weight of 343.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methoxynaphthalen-1-yl)-prop-2-enoxycarbonylamino]propanoate is sourced from PubChem (CID 70526476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).