tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

C20H37N3O6 — CID 164674734

IUPACtert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O6/c1-12(2)10-14(23-18(27)29-20(7,8)9)16(25)21-11-15(24)22-13(3)17(26)28-19(4,5)6/h12-14H,10-11H2,1-9H3,(H,21,25)(H,22,24)(H,23,27)/t13-,14-/m0/s1
InChIKeyHHDJSWDEPPVIPS-KBPBESRZSA-N
MW415.53 g/mol
LogP1.89
Rot. Bonds8

About tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 164674734) has the molecular formula C20H37N3O6 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
PubChem CID164674734
Molecular FormulaC20H37N3O6
Molecular Weight415.53 g/mol
Exact Mass415.27
IUPAC Nametert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O6/c1-12(2)10-14(23-18(27)29-20(7,8)9)16(25)21-11-15(24)22-13(3)17(26)28-19(4,5)6/h12-14H,10-11H2,1-9H3,(H,21,25)(H,22,24)(H,23,27)/t13-,14-/m0/s1
InChIKeyHHDJSWDEPPVIPS-KBPBESRZSA-N
XLogP1.89
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 164674734) is tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
The InChIKey is HHDJSWDEPPVIPS-KBPBESRZSA-N. The full InChI is InChI=1S/C20H37N3O6/c1-12(2)10-14(23-18(27)29-20(7,8)9)16(25)21-11-15(24)22-13(3)17(26)28-19(4,5)6/h12-14H,10-11H2,1-9H3,(H,21,25)(H,22,24)(H,23,27)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?
tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 415.53 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 164674734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).