2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid

C19H27N3O6 — CID 87838840

IUPAC2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid
SMILES[H]/N=C(/N(OC(=O)Cc1ccccc1)C(=O)OCC(C)C)N(C)C(CC)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-5-15(17(24)25)21(4)18(20)22(19(26)27-12-13(2)3)28-16(23)11-14-9-7-6-8-10-14/h6-10,13,15,20H,5,11-12H2,1-4H3,(H,24,25)/b20-18+
InChIKeyQVHUFJOFEYENID-CZIZESTLSA-N
MW393.44 g/mol
LogP2.51
Rot. Bonds7

About 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid

2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid (PubChem CID 87838840) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid
PubChem CID87838840
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid
SMILES[H]/N=C(/N(OC(=O)Cc1ccccc1)C(=O)OCC(C)C)N(C)C(CC)C(=O)O
InChIInChI=1S/C19H27N3O6/c1-5-15(17(24)25)21(4)18(20)22(19(26)27-12-13(2)3)28-16(23)11-14-9-7-6-8-10-14/h6-10,13,15,20H,5,11-12H2,1-4H3,(H,24,25)/b20-18+
InChIKeyQVHUFJOFEYENID-CZIZESTLSA-N
XLogP2.51
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
CID 87838787
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
CID 87838235
2-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 87838119
2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid
CID 173166074
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
1-phenylpropyl 2-phenylethaneperoxoate
CID 174752064
(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910
2-methylpropyl 2-benzylbutanoate
CID 163514703
2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate
CID 10504485
3-methylbutyl 2-phenylacetate
CID 7600
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid (CID 87838840) is 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid is [H]/N=C(/N(OC(=O)Cc1ccccc1)C(=O)OCC(C)C)N(C)C(CC)C(=O)O.
What is the InChIKey of 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid?
The InChIKey is QVHUFJOFEYENID-CZIZESTLSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-5-15(17(24)25)21(4)18(20)22(19(26)27-12-13(2)3)28-16(23)11-14-9-7-6-8-10-14/h6-10,13,15,20H,5,11-12H2,1-4H3,(H,24,25)/b20-18+.
What are the key properties of 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid?
2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[N-(2-methylpropoxycarbonyl)-N-(2-phenylacetyl)oxycarbamimidoyl]amino]butanoic acid is sourced from PubChem (CID 87838840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).