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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Related Compounds

2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
CID 87838235
2-[methyl-[N-(3-phenylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
CID 87838787
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
4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520529
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
CID 140520501
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
decyl 5-phenylpentanoate
CID 91723581
4-phenylbutyl butanoate
CID 59678642
4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520569

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).