2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid

C21H31N3O6 — CID 87837999

IUPAC2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid
SMILES[H]/N=C(/N(OC(=O)CCCc1ccccc1)C(=O)OCCCC)N(C)C(CC)C(=O)O
InChIInChI=1S/C21H31N3O6/c1-4-6-15-29-21(28)24(20(22)23(3)17(5-2)19(26)27)30-18(25)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,17,22H,4-6,10,13-15H2,1-3H3,(H,26,27)/b22-20+
InChIKeyXOCWFTBDHHNULQ-LSDHQDQOSA-N
MW421.49 g/mol
LogP3.44
Rot. Bonds10

About 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid

2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid (PubChem CID 87837999) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid
PubChem CID87837999
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid
SMILES[H]/N=C(/N(OC(=O)CCCc1ccccc1)C(=O)OCCCC)N(C)C(CC)C(=O)O
InChIInChI=1S/C21H31N3O6/c1-4-6-15-29-21(28)24(20(22)23(3)17(5-2)19(26)27)30-18(25)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,17,22H,4-6,10,13-15H2,1-3H3,(H,26,27)/b22-20+
InChIKeyXOCWFTBDHHNULQ-LSDHQDQOSA-N
XLogP3.44
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid (CID 87837999) is 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid is [H]/N=C(/N(OC(=O)CCCc1ccccc1)C(=O)OCCCC)N(C)C(CC)C(=O)O.
What is the InChIKey of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid?
The InChIKey is XOCWFTBDHHNULQ-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-4-6-15-29-21(28)24(20(22)23(3)17(5-2)19(26)27)30-18(25)14-10-13-16-11-8-7-9-12-16/h7-9,11-12,17,22H,4-6,10,13-15H2,1-3H3,(H,26,27)/b22-20+.
What are the key properties of 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid?
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid has a molecular weight of 421.49 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid is sourced from PubChem (CID 87837999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).