methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H25NO5 — CID 135238814

IUPACmethyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CCCO2)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(16(20)22-4)11-12-7-8-15-13(10-12)6-5-9-23-15/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,19,21)
InChIKeyVJUYTEIVNYVBSX-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.62
Rot. Bonds4

About methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135238814) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135238814
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CCCO2)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(16(20)22-4)11-12-7-8-15-13(10-12)6-5-9-23-15/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,19,21)
InChIKeyVJUYTEIVNYVBSX-UHFFFAOYSA-N
XLogP2.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881682
tert-butyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-2-yl]carbamate
CID 146515239
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 124678500
(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588186
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate
CID 170632408
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 87720808

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135238814) is methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc2c(c1)CCCO2)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VJUYTEIVNYVBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(16(20)22-4)11-12-7-8-15-13(10-12)6-5-9-23-15/h7-8,10,14H,5-6,9,11H2,1-4H3,(H,19,21).
What are the key properties of methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 335.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135238814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).