methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate

C15H27N3O5 — CID 58185343

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H]1COC[C@@H]1C(=O)NC(C)C)C(C)C
InChIInChI=1S/C15H27N3O5/c1-8(2)12(18-15(21)22-5)14(20)17-11-7-23-6-10(11)13(19)16-9(3)4/h8-12H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,18,21)/t10-,11-,12-/m0/s1
InChIKeyJSHTUZDZOPEAPK-SRVKXCTJSA-N
MW329.40 g/mol
LogP0.02
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate (PubChem CID 58185343) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate
PubChem CID58185343
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H]1COC[C@@H]1C(=O)NC(C)C)C(C)C
InChIInChI=1S/C15H27N3O5/c1-8(2)12(18-15(21)22-5)14(20)17-11-7-23-6-10(11)13(19)16-9(3)4/h8-12H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,18,21)/t10-,11-,12-/m0/s1
InChIKeyJSHTUZDZOPEAPK-SRVKXCTJSA-N
XLogP0.02
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate (CID 58185343) is methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H]1COC[C@@H]1C(=O)NC(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate?
The InChIKey is JSHTUZDZOPEAPK-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-8(2)12(18-15(21)22-5)14(20)17-11-7-23-6-10(11)13(19)16-9(3)4/h8-12H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,18,21)/t10-,11-,12-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate has a molecular weight of 329.40 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[[(3R,4R)-4-(propan-2-ylcarbamoyl)oxolan-3-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 58185343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).