methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate

C15H20N2O3 — CID 103998348

IUPACmethyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2c(c1)CNC2)C(C)C
InChIInChI=1S/C15H20N2O3/c1-9(2)13(15(19)20-3)17-14(18)10-4-5-11-7-16-8-12(11)6-10/h4-6,9,13,16H,7-8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyUSJPMUAJIGPCQN-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.22
Rot. Bonds4

About methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate

methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate (PubChem CID 103998348) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate
PubChem CID103998348
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2c(c1)CNC2)C(C)C
InChIInChI=1S/C15H20N2O3/c1-9(2)13(15(19)20-3)17-14(18)10-4-5-11-7-16-8-12(11)6-10/h4-6,9,13,16H,7-8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyUSJPMUAJIGPCQN-ZDUSSCGKSA-N
XLogP1.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoate
CID 51681667
3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
CID 110489057
ethyl 2-(2,3-dihydro-1H-isoindole-5-carbonylamino)propanoate
CID 103998748
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
N-[1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998735
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
(2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3,3-dimethylbutanoic acid
CID 103870959
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999059
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
CID 113256400

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate (CID 103998348) is methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc2c(c1)CNC2)C(C)C.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate?
The InChIKey is USJPMUAJIGPCQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9(2)13(15(19)20-3)17-14(18)10-4-5-11-7-16-8-12(11)6-10/h4-6,9,13,16H,7-8H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate?
methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate has a molecular weight of 276.34 g/mol, XLogP of 1.22, 4 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-isoindole-5-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 103998348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).