tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate

C18H34N2O5 — CID 175818879

IUPACtert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5/c1-11(2)10-13(15(22)24-17(4,5)6)20-14(21)12(3)19-16(23)25-18(7,8)9/h11-13H,10H2,1-9H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyKDMFGTJPUACGOL-STQMWFEESA-N
MW358.48 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate

tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate (PubChem CID 175818879) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
PubChem CID175818879
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nametert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5/c1-11(2)10-13(15(22)24-17(4,5)6)20-14(21)12(3)19-16(23)25-18(7,8)9/h11-13H,10H2,1-9H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyKDMFGTJPUACGOL-STQMWFEESA-N
XLogP2.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 54093703
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-2-[[(2R,3R)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate
CID 56652532
tert-butyl (2S)-2-[[(2R)-2-[[2-dimethoxyphosphoryl-2-(methylamino)acetyl]amino]propanoyl]amino]-4-methylpentanoate
CID 11123002
tert-butyl (2S)-2-[[(2S,3S)-5-chloro-3-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoate
CID 56652534

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate (CID 175818879) is tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate is CC(C)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)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate?
The InChIKey is KDMFGTJPUACGOL-STQMWFEESA-N. The full InChI is InChI=1S/C18H34N2O5/c1-11(2)10-13(15(22)24-17(4,5)6)20-14(21)12(3)19-16(23)25-18(7,8)9/h11-13H,10H2,1-9H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate?
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate has a molecular weight of 358.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate is sourced from PubChem (CID 175818879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).