2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid

C18H25N3O6 — CID 87838787

IUPAC2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
SMILES[H]/N=C(/N(OC(=O)CCc1ccccc1)C(=O)OCCC)N(C)C(C)C(=O)O
InChIInChI=1S/C18H25N3O6/c1-4-12-26-18(25)21(17(19)20(3)13(2)16(23)24)27-15(22)11-10-14-8-6-5-7-9-14/h5-9,13,19H,4,10-12H2,1-3H3,(H,23,24)/b19-17+
InChIKeyXWQFAUQEGOHYJH-HTXNQAPBSA-N
MW379.41 g/mol
LogP2.27
Rot. Bonds7

About 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid

2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid (PubChem CID 87838787) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
PubChem CID87838787
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
SMILES[H]/N=C(/N(OC(=O)CCc1ccccc1)C(=O)OCCC)N(C)C(C)C(=O)O
InChIInChI=1S/C18H25N3O6/c1-4-12-26-18(25)21(17(19)20(3)13(2)16(23)24)27-15(22)11-10-14-8-6-5-7-9-14/h5-9,13,19H,4,10-12H2,1-3H3,(H,23,24)/b19-17+
InChIKeyXWQFAUQEGOHYJH-HTXNQAPBSA-N
XLogP2.27
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.27
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-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
CID 87815486
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-[[N-butoxycarbonyl-N-(2-phenylacetyl)oxycarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 87838119
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
propyl N-methyl-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 91747711
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
propanoyl 3-phenylpropanoate
CID 19437711
propan-2-yl 3-phenylpropaneperoxoate
CID 150450649
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
ethyl 3-imino-5-phenylpentanoate
CID 58878336

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid (CID 87838787) is 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid is [H]/N=C(/N(OC(=O)CCc1ccccc1)C(=O)OCCC)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
The InChIKey is XWQFAUQEGOHYJH-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-4-12-26-18(25)21(17(19)20(3)13(2)16(23)24)27-15(22)11-10-14-8-6-5-7-9-14/h5-9,13,19H,4,10-12H2,1-3H3,(H,23,24)/b19-17+.
What are the key properties of 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid has a molecular weight of 379.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid is sourced from PubChem (CID 87838787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).