2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid

C26H33N3O6 — CID 173166112

IUPAC2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\NC(=O)OC(OC(=O)CCCc1ccccc1)C(C)C)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33N3O6/c1-18(2)24(34-22(30)16-10-15-19-11-6-4-7-12-19)35-26(33)28-25(27)29(3)21(23(31)32)17-20-13-8-5-9-14-20/h4-9,11-14,18,21,24H,10,15-17H2,1-3H3,(H,31,32)(H2,27,28,33)
InChIKeyVPNNWPPTODKFKF-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.82
Rot. Bonds11

About 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid

2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid (PubChem CID 173166112) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid
PubChem CID173166112
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\NC(=O)OC(OC(=O)CCCc1ccccc1)C(C)C)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33N3O6/c1-18(2)24(34-22(30)16-10-15-19-11-6-4-7-12-19)35-26(33)28-25(27)29(3)21(23(31)32)17-20-13-8-5-9-14-20/h4-9,11-14,18,21,24H,10,15-17H2,1-3H3,(H,31,32)(H2,27,28,33)
InChIKeyVPNNWPPTODKFKF-UHFFFAOYSA-N
XLogP3.82
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
CID 140520501
2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid
CID 140520563
2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid
CID 173166074
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520529
4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520569
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate
CID 140520556
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid
CID 87837999
2-[methyl(propan-2-yloxycarbonyloxy)amino]-3-phenylpropanoic acid
CID 175598064
N-methyl-4-phenyl-N-propan-2-ylbutanamide
CID 78884220
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
CID 87838235

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid (CID 173166112) is 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid is [H]/N=C(\NC(=O)OC(OC(=O)CCCc1ccccc1)C(C)C)N(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VPNNWPPTODKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-18(2)24(34-22(30)16-10-15-19-11-6-4-7-12-19)35-26(33)28-25(27)29(3)21(23(31)32)17-20-13-8-5-9-14-20/h4-9,11-14,18,21,24H,10,15-17H2,1-3H3,(H,31,32)(H2,27,28,33).
What are the key properties of 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid?
2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid has a molecular weight of 483.57 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 173166112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).