methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate

C14H19NO3 — CID 139239849

IUPACmethyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C14H19NO3/c1-18-14(17)13(9-16)15-8-10-5-6-11-3-2-4-12(11)7-10/h5-7,13,15-16H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKeyUTOGLQAGWOSZTQ-ZDUSSCGKSA-N
MW249.31 g/mol
LogP0.80
Rot. Bonds5

About methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate

methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate (PubChem CID 139239849) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
PubChem CID139239849
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCc1ccc2c(c1)CCC2
InChIInChI=1S/C14H19NO3/c1-18-14(17)13(9-16)15-8-10-5-6-11-3-2-4-12(11)7-10/h5-7,13,15-16H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKeyUTOGLQAGWOSZTQ-ZDUSSCGKSA-N
XLogP0.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1,3-diol
CID 65314706
(2R)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)propanoic acid
CID 83195277
methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
CID 121006311
2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
CID 115144370
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
N-(2,3-dihydro-1H-inden-5-ylmethyl)propan-2-amine
CID 43163778
2-amino-3-hydroxy-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 115179814
methyl 2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoate
CID 60645922
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 115588889
2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 60645732
methyl 3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351473
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
CID 60730756

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate (CID 139239849) is methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate is COC(=O)[C@H](CO)NCc1ccc2c(c1)CCC2.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate?
The InChIKey is UTOGLQAGWOSZTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)13(9-16)15-8-10-5-6-11-3-2-4-12(11)7-10/h5-7,13,15-16H,2-4,8-9H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate?
methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate has a molecular weight of 249.31 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate is sourced from PubChem (CID 139239849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).