tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate

C25H38N2O10 — CID 101075657

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O10/c1-13(2)17(22(33)37-25(3,4)5)27-21(32)15(11-14-9-7-6-8-10-14)26-24(34)36-23-20(31)19(30)18(29)16(12-28)35-23/h6-10,13,15-20,23,28-31H,11-12H2,1-5H3,(H,26,34)(H,27,32)/t15-,16+,17-,18-,19-,20+,23-/m0/s1
InChIKeyJFDWWVVBZWIRIT-UDSRJDOZSA-N
MW526.58 g/mol
LogP-0.39
Rot. Bonds9

About tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 101075657) has the molecular formula C25H38N2O10 and a molecular weight of 526.58 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate
PubChem CID101075657
Molecular FormulaC25H38N2O10
Molecular Weight526.58 g/mol
Exact Mass526.25
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O10/c1-13(2)17(22(33)37-25(3,4)5)27-21(32)15(11-14-9-7-6-8-10-14)26-24(34)36-23-20(31)19(30)18(29)16(12-28)35-23/h6-10,13,15-20,23,28-31H,11-12H2,1-5H3,(H,26,34)(H,27,32)/t15-,16+,17-,18-,19-,20+,23-/m0/s1
InChIKeyJFDWWVVBZWIRIT-UDSRJDOZSA-N
XLogP-0.39
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
tert-butyl N-[1-[[1-[3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546657
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 138964289
(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
tert-butyl N-[1-[(1-azido-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71325571
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate (CID 101075657) is tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate?
The InChIKey is JFDWWVVBZWIRIT-UDSRJDOZSA-N. The full InChI is InChI=1S/C25H38N2O10/c1-13(2)17(22(33)37-25(3,4)5)27-21(32)15(11-14-9-7-6-8-10-14)26-24(34)36-23-20(31)19(30)18(29)16(12-28)35-23/h6-10,13,15-20,23,28-31H,11-12H2,1-5H3,(H,26,34)(H,27,32)/t15-,16+,17-,18-,19-,20+,23-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 526.58 g/mol, XLogP of -0.39, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 101075657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).