diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate

C25H29N3O8 — CID 70013972

IUPACdiethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C25H29N3O8/c1-3-33-22(30)14-13-20(25(32)34-4-2)28-21(29)15-35-18-9-7-17(8-10-18)24(31)36-19-11-5-16(6-12-19)23(26)27/h5-12,20H,3-4,13-15H2,1-2H3,(H3,26,27)(H,28,29)/t20-/m0/s1
InChIKeyUXKBAAJQCSCVQB-FQEVSTJZSA-N
MW499.52 g/mol
LogP1.96
Rot. Bonds13

About diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate

diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate (PubChem CID 70013972) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
PubChem CID70013972
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Namediethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C25H29N3O8/c1-3-33-22(30)14-13-20(25(32)34-4-2)28-21(29)15-35-18-9-7-17(8-10-18)24(31)36-19-11-5-16(6-12-19)23(26)27/h5-12,20H,3-4,13-15H2,1-2H3,(H3,26,27)(H,28,29)/t20-/m0/s1
InChIKeyUXKBAAJQCSCVQB-FQEVSTJZSA-N
XLogP1.96
TPSA167.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
CID 21130044
(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721
(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
CID 68563857
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate
CID 68564726
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate (CID 70013972) is diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc2)cc1.
What is the InChIKey of diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate?
The InChIKey is UXKBAAJQCSCVQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O8/c1-3-33-22(30)14-13-20(25(32)34-4-2)28-21(29)15-35-18-9-7-17(8-10-18)24(31)36-19-11-5-16(6-12-19)23(26)27/h5-12,20H,3-4,13-15H2,1-2H3,(H3,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate?
diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate has a molecular weight of 499.52 g/mol, XLogP of 1.96, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate is sourced from PubChem (CID 70013972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).