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

C28H36N4O6 — CID 10530090

IUPACtert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H36N4O6/c1-28(2,3)38-24(34)17-37-22-12-14-32(15-13-22)27(36)23(16-18-4-10-21(33)11-5-18)31-26(35)20-8-6-19(7-9-20)25(29)30/h4-11,22-23,33H,12-17H2,1-3H3,(H3,29,30)(H,31,35)/t23-/m0/s1
InChIKeyLNVRRBLFVSPSIE-QHCPKHFHSA-N
MW524.62 g/mol
LogP2.37
Rot. Bonds9

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

tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate (PubChem CID 10530090) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
PubChem CID10530090
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nametert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H36N4O6/c1-28(2,3)38-24(34)17-37-22-12-14-32(15-13-22)27(36)23(16-18-4-10-21(33)11-5-18)31-26(35)20-8-6-19(7-9-20)25(29)30/h4-11,22-23,33H,12-17H2,1-3H3,(H3,29,30)(H,31,35)/t23-/m0/s1
InChIKeyLNVRRBLFVSPSIE-QHCPKHFHSA-N
XLogP2.37
TPSA155.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 139686549
2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 70048029
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
2-[1-[2-[(4-carbamimidoylbenzoyl)amino]propanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidin-3-yl]oxyacetic acid
CID 22923724
(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 18925439
4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid
CID 67568666
tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate
CID 142640250
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate (CID 10530090) is tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is LNVRRBLFVSPSIE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-28(2,3)38-24(34)17-37-22-12-14-32(15-13-22)27(36)23(16-18-4-10-21(33)11-5-18)31-26(35)20-8-6-19(7-9-20)25(29)30/h4-11,22-23,33H,12-17H2,1-3H3,(H3,29,30)(H,31,35)/t23-/m0/s1.
What are the key properties of tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 524.62 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 10530090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).