tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate

C18H31N3O3 — CID 142012207

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
SMILESCNCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-18(2,3)24-17(23)21-15(12-14-8-6-5-7-9-14)16(22)13-20-11-10-19-4/h5-9,15-16,19-20,22H,10-13H2,1-4H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyXOCBKRILJLXWOX-JKSUJKDBSA-N
MW337.46 g/mol
LogP1.29
Rot. Bonds9

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 142012207) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID142012207
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
SMILESCNCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-18(2,3)24-17(23)21-15(12-14-8-6-5-7-9-14)16(22)13-20-11-10-19-4/h5-9,15-16,19-20,22H,10-13H2,1-4H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyXOCBKRILJLXWOX-JKSUJKDBSA-N
XLogP1.29
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
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,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
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56982926
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamothioylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3002850
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 90768857
3-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]propanoic acid
CID 5327442
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate (CID 142012207) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate is CNCCNC[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-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is XOCBKRILJLXWOX-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-18(2,3)24-17(23)21-15(12-14-8-6-5-7-9-14)16(22)13-20-11-10-19-4/h5-9,15-16,19-20,22H,10-13H2,1-4H3,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142012207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).