tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid

C27H38N2O9 — CID 19068494

IUPACtert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(N)Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H32N2O3.C4H6O6/c1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-1(3(7)8)2(6)4(9)10/h4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNFTAFCBYQHFETA-UHFFFAOYSA-N
MW534.61 g/mol
LogP1.32
Rot. Bonds11

About tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid

tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid (PubChem CID 19068494) has the molecular formula C27H38N2O9 and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Nametert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
PubChem CID19068494
Molecular FormulaC27H38N2O9
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Nametert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(N)Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H32N2O3.C4H6O6/c1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-1(3(7)8)2(6)4(9)10/h4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNFTAFCBYQHFETA-UHFFFAOYSA-N
XLogP1.32
TPSA199.64 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 51.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
tert-butyl N-(6-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate
CID 18410258
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]carbamic acid
CID 69442567
[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792623
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2S)-5-(benzylamino)-4-hydroxy-1-phenylpentan-2-yl]carbamate
CID 66832875
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid?
The IUPAC name of tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid (CID 19068494) is tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid?
The canonical SMILES for tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(N)Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid?
The InChIKey is NFTAFCBYQHFETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.C4H6O6/c1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-1(3(7)8)2(6)4(9)10/h4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid?
tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid has a molecular weight of 534.61 g/mol, XLogP of 1.32, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 19068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).