2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride

C19H28ClNO5 — CID 68933404

IUPAC2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride
SMILESCCC(C)OC(=O)C(CCOC)(C(=O)O)[C@@H]1c2ccccc2C[C@H]1N.Cl
InChIInChI=1S/C19H27NO5.ClH/c1-4-12(2)25-18(23)19(17(21)22,9-10-24-3)16-14-8-6-5-7-13(14)11-15(16)20;/h5-8,12,15-16H,4,9-11,20H2,1-3H3,(H,21,22);1H/t12?,15-,16-,19?;/m1./s1
InChIKeyWQDCODAPYUUGEF-HNGUPKCJSA-N
MW385.89 g/mol
LogP2.52
Rot. Bonds8

About 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride

2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride (PubChem CID 68933404) has the molecular formula C19H28ClNO5 and a molecular weight of 385.89 g/mol. Its IUPAC name is 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride
PubChem CID68933404
Molecular FormulaC19H28ClNO5
Molecular Weight385.89 g/mol
Exact Mass385.17
IUPAC Name2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride
SMILESCCC(C)OC(=O)C(CCOC)(C(=O)O)[C@@H]1c2ccccc2C[C@H]1N.Cl
InChIInChI=1S/C19H27NO5.ClH/c1-4-12(2)25-18(23)19(17(21)22,9-10-24-3)16-14-8-6-5-7-13(14)11-15(16)20;/h5-8,12,15-16H,4,9-11,20H2,1-3H3,(H,21,22);1H/t12?,15-,16-,19?;/m1./s1
InChIKeyWQDCODAPYUUGEF-HNGUPKCJSA-N
XLogP2.52
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride
CID 68933398
diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate
CID 76594925
dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
CID 91599486
methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
CID 68597111
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
butan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
CID 60903928
tert-butyl (2R)-2-[[(1R,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]methoxy]propanoate
CID 91012607
(1S)-3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methoxy-1-phenylpropan-2-one
CID 159876841
1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 118200579
2-amino-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-methoxypentanamide
CID 107222299

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride?
The IUPAC name of 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride (CID 68933404) is 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride is CCC(C)OC(=O)C(CCOC)(C(=O)O)[C@@H]1c2ccccc2C[C@H]1N.Cl.
What is the InChIKey of 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride?
The InChIKey is WQDCODAPYUUGEF-HNGUPKCJSA-N. The full InChI is InChI=1S/C19H27NO5.ClH/c1-4-12(2)25-18(23)19(17(21)22,9-10-24-3)16-14-8-6-5-7-13(14)11-15(16)20;/h5-8,12,15-16H,4,9-11,20H2,1-3H3,(H,21,22);1H/t12?,15-,16-,19?;/m1./s1.
What are the key properties of 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride?
2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride has a molecular weight of 385.89 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride is sourced from PubChem (CID 68933404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).