tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C21H34N2O4 — CID 153486880

IUPACtert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](NC(=O)CCNCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-20(2,3)26-15-17(19(25)27-21(4,5)6)23-18(24)12-13-22-14-16-10-8-7-9-11-16/h7-11,17,22H,12-15H2,1-6H3,(H,23,24)/t17-/m0/s1
InChIKeyXZBADQLQMFFQOH-KRWDZBQOSA-N
MW378.51 g/mol
LogP2.81
Rot. Bonds9

About tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 153486880) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID153486880
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nametert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](NC(=O)CCNCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-20(2,3)26-15-17(19(25)27-21(4,5)6)23-18(24)12-13-22-14-16-10-8-7-9-11-16/h7-11,17,22H,12-15H2,1-6H3,(H,23,24)/t17-/m0/s1
InChIKeyXZBADQLQMFFQOH-KRWDZBQOSA-N
XLogP2.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
CID 155797460
3-(benzylamino)propyl tert-butyl carbonate
CID 82533606
tert-butyl (2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096152
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
CID 68875721
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 153486880) is tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@H](NC(=O)CCNCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is XZBADQLQMFFQOH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-20(2,3)26-15-17(19(25)27-21(4,5)6)23-18(24)12-13-22-14-16-10-8-7-9-11-16/h7-11,17,22H,12-15H2,1-6H3,(H,23,24)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 378.51 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(benzylamino)propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 153486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).