tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate

C20H32N2O3 — CID 67866592

IUPACtert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate
SMILESCC(C)CCN[C@@]1(N)c2ccccc2C[C@@H](C(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C20H32N2O3/c1-13(2)10-11-22-20(21)16-9-7-6-8-14(16)12-15(17(20)23)18(24)25-19(3,4)5/h6-9,13,15,17,22-23H,10-12,21H2,1-5H3/t15-,17-,20+/m1/s1
InChIKeyDHCALOWCRARWDW-MDYRTPRTSA-N
MW348.49 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate

tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 67866592) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate
PubChem CID67866592
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate
SMILESCC(C)CCN[C@@]1(N)c2ccccc2C[C@@H](C(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C20H32N2O3/c1-13(2)10-11-22-20(21)16-9-7-6-8-14(16)12-15(17(20)23)18(24)25-19(3,4)5/h6-9,13,15,17,22-23H,10-12,21H2,1-5H3/t15-,17-,20+/m1/s1
InChIKeyDHCALOWCRARWDW-MDYRTPRTSA-N
XLogP2.31
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate (CID 67866592) is tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate is CC(C)CCN[C@@]1(N)c2ccccc2C[C@@H](C(=O)OC(C)(C)C)[C@H]1O.
What is the InChIKey of tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is DHCALOWCRARWDW-MDYRTPRTSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-13(2)10-11-22-20(21)16-9-7-6-8-14(16)12-15(17(20)23)18(24)25-19(3,4)5/h6-9,13,15,17,22-23H,10-12,21H2,1-5H3/t15-,17-,20+/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate?
tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S)-4-amino-3-hydroxy-4-(3-methylbutylamino)-2,3-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 67866592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).