methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H28N2O4 — CID 126455592

IUPACmethyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](NCc1ccccc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)20-18(4,5)14(15(21)23-6)19-12-13-10-8-7-9-11-13/h7-11,14,19H,12H2,1-6H3,(H,20,22)/t14-/m0/s1
InChIKeyXQGGDDKJDXCGBU-AWEZNQCLSA-N
MW336.43 g/mol
LogP2.62
Rot. Bonds6

About methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 126455592) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID126455592
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namemethyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](NCc1ccccc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)20-18(4,5)14(15(21)23-6)19-12-13-10-8-7-9-11-13/h7-11,14,19H,12H2,1-6H3,(H,20,22)/t14-/m0/s1
InChIKeyXQGGDDKJDXCGBU-AWEZNQCLSA-N
XLogP2.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

ethane;methyl 2-(benzylamino)propanoate
CID 91349755
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
tert-butyl 2-(benzylamino)decanoate
CID 162010682
(2S)-3-[(3S)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfanyl-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 101240943
tert-butyl N-(2-benzylhydrazinyl)carbamate
CID 69172873

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 126455592) is methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](NCc1ccccc1)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XQGGDDKJDXCGBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2,3)24-16(22)20-18(4,5)14(15(21)23-6)19-12-13-10-8-7-9-11-13/h7-11,14,19H,12H2,1-6H3,(H,20,22)/t14-/m0/s1.
What are the key properties of methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 336.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 126455592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).