methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate

C22H29N3O4 — CID 22173579

IUPACmethyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)OC)cc1
InChIInChI=1S/C22H29N3O4/c1-28-20(26)18(9-13-2-4-17(5-3-13)19(23)24)25-21(27)29-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,14-16,18H,6-12H2,1H3,(H3,23,24)(H,25,27)
InChIKeyKBXRKMKHHBTJAB-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate

methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate (PubChem CID 22173579) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate
PubChem CID22173579
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)OC)cc1
InChIInChI=1S/C22H29N3O4/c1-28-20(26)18(9-13-2-4-17(5-3-13)19(23)24)25-21(27)29-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,14-16,18H,6-12H2,1H3,(H3,23,24)(H,25,27)
InChIKeyKBXRKMKHHBTJAB-UHFFFAOYSA-N
XLogP2.75
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 140874867
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate
CID 68614886
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614
[4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
CID 22901070
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
(2S)-2-amino-3-(4-carbamimidoylphenyl)propanoic acid;(2S)-3-(4-carbamimidoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 70272571

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate?
The IUPAC name of methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate (CID 22173579) is methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate.
What is the SMILES notation for methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate?
The canonical SMILES for methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate is [H]/N=C(\N)c1ccc(CC(NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)OC)cc1.
What is the InChIKey of methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate?
The InChIKey is KBXRKMKHHBTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-28-20(26)18(9-13-2-4-17(5-3-13)19(23)24)25-21(27)29-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,14-16,18H,6-12H2,1H3,(H3,23,24)(H,25,27).
What are the key properties of methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate?
methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate has a molecular weight of 399.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate is sourced from PubChem (CID 22173579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).