tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate

C23H35N3O5 — CID 174325919

IUPACtert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
SMILESCCO[C@H](C(=O)OC(C)(C)C)C1CCN(C(=O)C(C)NC(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C23H35N3O5/c1-6-30-19(22(29)31-23(3,4)5)16-11-13-26(14-12-16)21(28)15(2)25-20(27)17-7-9-18(24)10-8-17/h7-10,15-16,19H,6,11-14,24H2,1-5H3,(H,25,27)/t15?,19-/m0/s1
InChIKeyXNWOAMNMLFAKBC-FUBQLUNQSA-N
MW433.55 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate

tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate (PubChem CID 174325919) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
PubChem CID174325919
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
SMILESCCO[C@H](C(=O)OC(C)(C)C)C1CCN(C(=O)C(C)NC(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C23H35N3O5/c1-6-30-19(22(29)31-23(3,4)5)16-11-13-26(14-12-16)21(28)15(2)25-20(27)17-7-9-18(24)10-8-17/h7-10,15-16,19H,6,11-14,24H2,1-5H3,(H,25,27)/t15?,19-/m0/s1
InChIKeyXNWOAMNMLFAKBC-FUBQLUNQSA-N
XLogP2.37
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
CID 174325917
2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid
CID 174427796
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
tert-butyl N-[1-[4-(4-methylbenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55956466
4-chloro-N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 119647961
4-tert-butyl-N-[(2R)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 25473091
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
4-ethoxy-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 95246062
2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 167019915
tert-butyl 4-[1-[3-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]propyl]piperidine-1-carboxylate
CID 67702627
6-amino-N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]naphthalene-2-carboxamide
CID 146193092

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate?
The IUPAC name of tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate (CID 174325919) is tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate.
What is the SMILES notation for tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate?
The canonical SMILES for tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate is CCO[C@H](C(=O)OC(C)(C)C)C1CCN(C(=O)C(C)NC(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate?
The InChIKey is XNWOAMNMLFAKBC-FUBQLUNQSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-6-30-19(22(29)31-23(3,4)5)16-11-13-26(14-12-16)21(28)15(2)25-20(27)17-7-9-18(24)10-8-17/h7-10,15-16,19H,6,11-14,24H2,1-5H3,(H,25,27)/t15?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate?
tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate has a molecular weight of 433.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate is sourced from PubChem (CID 174325919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).