[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H30N2O5 — CID 8947532

IUPAC[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H30N2O5/c1-15(18(24)22(5)14-16-10-7-6-8-11-16)26-17(23)12-9-13-21-19(25)27-20(2,3)4/h6-8,10-11,15H,9,12-14H2,1-5H3,(H,21,25)/t15-/m1/s1
InChIKeyLBMJFQFXBOAVKW-OAHLLOKOSA-N
MW378.47 g/mol
LogP2.88
Rot. Bonds8

About [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8947532) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8947532
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H30N2O5/c1-15(18(24)22(5)14-16-10-7-6-8-11-16)26-17(23)12-9-13-21-19(25)27-20(2,3)4/h6-8,10-11,15H,9,12-14H2,1-5H3,(H,21,25)/t15-/m1/s1
InChIKeyLBMJFQFXBOAVKW-OAHLLOKOSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734547
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8994150
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[(4R)-4-amino-5-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]-5-oxopentyl]carbamate
CID 15338902
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7807993
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55425396

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8947532) is [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LBMJFQFXBOAVKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-15(18(24)22(5)14-16-10-7-6-8-11-16)26-17(23)12-9-13-21-19(25)27-20(2,3)4/h6-8,10-11,15H,9,12-14H2,1-5H3,(H,21,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 378.47 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).