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

C17H32N2O5 — CID 164674732

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-10(2)12(14(21)23-16(4,5)6)19-13(20)11(3)18-15(22)24-17(7,8)9/h10-12H,1-9H3,(H,18,22)(H,19,20)/t11-,12-/m0/s1
InChIKeyKITGPEXBZMKRAU-RYUDHWBXSA-N
MW344.45 g/mol
LogP2.38
Rot. Bonds5

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

tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 164674732) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
PubChem CID164674732
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-10(2)12(14(21)23-16(4,5)6)19-13(20)11(3)18-15(22)24-17(7,8)9/h10-12H,1-9H3,(H,18,22)(H,19,20)/t11-,12-/m0/s1
InChIKeyKITGPEXBZMKRAU-RYUDHWBXSA-N
XLogP2.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (CID 164674732) is tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The InChIKey is KITGPEXBZMKRAU-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-10(2)12(14(21)23-16(4,5)6)19-13(20)11(3)18-15(22)24-17(7,8)9/h10-12H,1-9H3,(H,18,22)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 344.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 164674732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).