[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate

C19H35NO5 — CID 174639257

IUPAC[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)C(C(C)C)C(C)C
InChIInChI=1S/C19H35NO5/c1-11(2)10-14(20-18(23)25-19(7,8)9)16(21)24-17(22)15(12(3)4)13(5)6/h11-15H,10H2,1-9H3,(H,20,23)/t14-/m0/s1
InChIKeyITWHJISIVYYJML-AWEZNQCLSA-N
MW357.49 g/mol
LogP3.92
Rot. Bonds7

About [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate

[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate (PubChem CID 174639257) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
PubChem CID174639257
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Name[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)C(C(C)C)C(C)C
InChIInChI=1S/C19H35NO5/c1-11(2)10-14(20-18(23)25-19(7,8)9)16(21)24-17(22)15(12(3)4)13(5)6/h11-15H,10H2,1-9H3,(H,20,23)/t14-/m0/s1
InChIKeyITWHJISIVYYJML-AWEZNQCLSA-N
XLogP3.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
CID 61428279
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate (CID 174639257) is [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(=O)C(C(C)C)C(C)C.
What is the InChIKey of [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate?
The InChIKey is ITWHJISIVYYJML-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H35NO5/c1-11(2)10-14(20-18(23)25-19(7,8)9)16(21)24-17(22)15(12(3)4)13(5)6/h11-15H,10H2,1-9H3,(H,20,23)/t14-/m0/s1.
What are the key properties of [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate?
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate has a molecular weight of 357.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 174639257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).