2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid

C23H33N3O6 — CID 87838119

IUPAC2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
SMILES[H]/N=C(\N(OC(=O)Cc1ccccc1)C(=O)OCCCC)N(C)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C23H33N3O6/c1-3-4-15-31-23(30)26(32-19(27)16-17-11-7-5-8-12-17)22(24)25(2)20(21(28)29)18-13-9-6-10-14-18/h5,7-8,11-12,18,20,24H,3-4,6,9-10,13-16H2,1-2H3,(H,28,29)/b24-22-
InChIKeyNJSWSBDPZOSXIZ-GYHWCHFESA-N
MW447.53 g/mol
LogP3.83
Rot. Bonds8

About 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid

2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid (PubChem CID 87838119) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
PubChem CID87838119
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
SMILES[H]/N=C(\N(OC(=O)Cc1ccccc1)C(=O)OCCCC)N(C)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C23H33N3O6/c1-3-4-15-31-23(30)26(32-19(27)16-17-11-7-5-8-12-17)22(24)25(2)20(21(28)29)18-13-9-6-10-14-18/h5,7-8,11-12,18,20,24H,3-4,6,9-10,13-16H2,1-2H3,(H,28,29)/b24-22-
InChIKeyNJSWSBDPZOSXIZ-GYHWCHFESA-N
XLogP3.83
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid
CID 87837999
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
CID 87838235
2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid
CID 87838840
2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
CID 87838787
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
octyl 2-phenylacetate;oxophosphanium
CID 160645862
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607
2-[methyl(phenylmethoxycarbonyl)amino]-2-(oxolan-2-yl)acetic acid
CID 82839614

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid (CID 87838119) is 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid is [H]/N=C(\N(OC(=O)Cc1ccccc1)C(=O)OCCCC)N(C)C(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The InChIKey is NJSWSBDPZOSXIZ-GYHWCHFESA-N. The full InChI is InChI=1S/C23H33N3O6/c1-3-4-15-31-23(30)26(32-19(27)16-17-11-7-5-8-12-17)22(24)25(2)20(21(28)29)18-13-9-6-10-14-18/h5,7-8,11-12,18,20,24H,3-4,6,9-10,13-16H2,1-2H3,(H,28,29)/b24-22-.
What are the key properties of 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid has a molecular weight of 447.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid is sourced from PubChem (CID 87838119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).