tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate

C34H53N3O6 — CID 157457413

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O3.C15H21NO3/c1-14(2)12-20-13-17(22)16(11-15-9-7-6-8-10-15)21-18(23)24-19(3,4)5;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,21,23);4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t16-,17+;12-,13+/m00/s1
InChIKeyBTNIPXJERYDWNK-COASLHPOSA-N
MW599.81 g/mol
LogP5.25
Rot. Bonds12

About tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate (PubChem CID 157457413) has the molecular formula C34H53N3O6 and a molecular weight of 599.81 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
PubChem CID157457413
Molecular FormulaC34H53N3O6
Molecular Weight599.81 g/mol
Exact Mass599.39
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O3.C15H21NO3/c1-14(2)12-20-13-17(22)16(11-15-9-7-6-8-10-15)21-18(23)24-19(3,4)5;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,21,23);4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t16-,17+;12-,13+/m00/s1
InChIKeyBTNIPXJERYDWNK-COASLHPOSA-N
XLogP5.25
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.81
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
CID 159011761
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine
CID 159683449
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
benzyl-[(2S,3S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 57366663
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57366701
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate (CID 157457413) is tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1.CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
The InChIKey is BTNIPXJERYDWNK-COASLHPOSA-N. The full InChI is InChI=1S/C19H32N2O3.C15H21NO3/c1-14(2)12-20-13-17(22)16(11-15-9-7-6-8-10-15)21-18(23)24-19(3,4)5;1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h6-10,14,16-17,20,22H,11-13H2,1-5H3,(H,21,23);4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t16-,17+;12-,13+/m00/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate has a molecular weight of 599.81 g/mol, XLogP of 5.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 157457413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).