tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate

C21H31N3O6 — CID 91979566

IUPACtert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13(22-17(26)11-15-9-7-6-8-10-15)18(27)23-14(2)19(28)24-16(12-25)20(29)30-21(3,4)5/h6-10,13-14,16,25H,11-12H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t13-,14-,16-/m0/s1
InChIKeyZFIPFYHKHJWILE-DZKIICNBSA-N
MW421.49 g/mol
LogP0.06
Rot. Bonds9

About tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate

tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 91979566) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID91979566
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Nametert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13(22-17(26)11-15-9-7-6-8-10-15)18(27)23-14(2)19(28)24-16(12-25)20(29)30-21(3,4)5/h6-10,13-14,16,25H,11-12H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t13-,14-,16-/m0/s1
InChIKeyZFIPFYHKHJWILE-DZKIICNBSA-N
XLogP0.06
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 101231885
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate (CID 91979566) is tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is ZFIPFYHKHJWILE-DZKIICNBSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13(22-17(26)11-15-9-7-6-8-10-15)18(27)23-14(2)19(28)24-16(12-25)20(29)30-21(3,4)5/h6-10,13-14,16,25H,11-12H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t13-,14-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 421.49 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91979566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).