tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate

C17H33N3O5 — CID 45380246

IUPACtert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5/c1-10(2)12(14(22)24-16(3,4)5)20-13(21)11(9-18)19-15(23)25-17(6,7)8/h10-12H,9,18H2,1-8H3,(H,19,23)(H,20,21)/t11-,12-/m0/s1
InChIKeyJQFWYQWBDXOYDC-RYUDHWBXSA-N
MW359.47 g/mol
LogP1.32
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate (PubChem CID 45380246) has the molecular formula C17H33N3O5 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
PubChem CID45380246
Molecular FormulaC17H33N3O5
Molecular Weight359.47 g/mol
Exact Mass359.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O5/c1-10(2)12(14(22)24-16(3,4)5)20-13(21)11(9-18)19-15(23)25-17(6,7)8/h10-12H,9,18H2,1-8H3,(H,19,23)(H,20,21)/t11-,12-/m0/s1
InChIKeyJQFWYQWBDXOYDC-RYUDHWBXSA-N
XLogP1.32
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 115539558
tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
CID 131716853
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate (CID 45380246) is tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
The InChIKey is JQFWYQWBDXOYDC-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H33N3O5/c1-10(2)12(14(22)24-16(3,4)5)20-13(21)11(9-18)19-15(23)25-17(6,7)8/h10-12H,9,18H2,1-8H3,(H,19,23)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate has a molecular weight of 359.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 45380246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).