benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H28N2O5 — CID 66969763

IUPACbenzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CCNCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O5/c1-18(2,3)25-17(23)20-15(9-10-19-11-12-21)16(22)24-13-14-7-5-4-6-8-14/h4-8,15,19,21H,9-13H2,1-3H3,(H,20,23)
InChIKeyKVJZGTKXSPSWOX-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.60
Rot. Bonds9

About benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 66969763) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID66969763
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namebenzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CCNCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O5/c1-18(2,3)25-17(23)20-15(9-10-19-11-12-21)16(22)24-13-14-7-5-4-6-8-14/h4-8,15,19,21H,9-13H2,1-3H3,(H,20,23)
InChIKeyKVJZGTKXSPSWOX-UHFFFAOYSA-N
XLogP1.60
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
CID 144576408
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 66969763) is benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NC(CCNCCO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KVJZGTKXSPSWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-18(2,3)25-17(23)20-15(9-10-19-11-12-21)16(22)24-13-14-7-5-4-6-8-14/h4-8,15,19,21H,9-13H2,1-3H3,(H,20,23).
What are the key properties of benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 352.43 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 66969763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).