tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate

C19H28N2O5 — CID 155797460

IUPACtert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
SMILESCCC(NC(=O)CCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-5-15(17(23)26-19(2,3)4)21-16(22)11-12-20-18(24)25-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyOWBVYMTVQWPZAG-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate

tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate (PubChem CID 155797460) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
PubChem CID155797460
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate
SMILESCCC(NC(=O)CCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-5-15(17(23)26-19(2,3)4)21-16(22)11-12-20-18(24)25-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyOWBVYMTVQWPZAG-UHFFFAOYSA-N
XLogP2.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate?
The IUPAC name of tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate (CID 155797460) is tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate.
What is the SMILES notation for tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate?
The canonical SMILES for tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate is CCC(NC(=O)CCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate?
The InChIKey is OWBVYMTVQWPZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-5-15(17(23)26-19(2,3)4)21-16(22)11-12-20-18(24)25-13-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate?
tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate has a molecular weight of 364.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoate is sourced from PubChem (CID 155797460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).