tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate

C23H34N4O5 — CID 142640250

IUPACtert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCCC(COCC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H34N4O5/c1-15(26-21(29)18-9-7-17(8-10-18)20(24)25)22(30)27-11-5-6-16(12-27)13-31-14-19(28)32-23(2,3)4/h7-10,15-16H,5-6,11-14H2,1-4H3,(H3,24,25)(H,26,29)/t15-,16?/m0/s1
InChIKeyIJHGHYTUFQEGRR-VYRBHSGPSA-N
MW446.55 g/mol
LogP1.69
Rot. Bonds8

About tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate

tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate (PubChem CID 142640250) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate
PubChem CID142640250
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCCC(COCC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H34N4O5/c1-15(26-21(29)18-9-7-17(8-10-18)20(24)25)22(30)27-11-5-6-16(12-27)13-31-14-19(28)32-23(2,3)4/h7-10,15-16H,5-6,11-14H2,1-4H3,(H3,24,25)(H,26,29)/t15-,16?/m0/s1
InChIKeyIJHGHYTUFQEGRR-VYRBHSGPSA-N
XLogP1.69
TPSA134.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
CID 22923724
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
4-[[(3S)-1-acetylpiperidin-3-yl]methoxy]-N-propan-2-ylbenzamide
CID 95097994
[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate
CID 174427793
tert-butyl 2-(cyclopentylmethoxy)acetate
CID 174164235
tert-butyl 2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
CID 174325917
tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
CID 174325919
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
CID 67663041
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
CID 87481298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate (CID 142640250) is tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCCC(COCC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate?
The InChIKey is IJHGHYTUFQEGRR-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-15(26-21(29)18-9-7-17(8-10-18)20(24)25)22(30)27-11-5-6-16(12-27)13-31-14-19(28)32-23(2,3)4/h7-10,15-16H,5-6,11-14H2,1-4H3,(H3,24,25)(H,26,29)/t15-,16?/m0/s1.
What are the key properties of tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate?
tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate has a molecular weight of 446.55 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate is sourced from PubChem (CID 142640250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).