2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid

C17H23N3O6 — CID 140520563

IUPAC2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid
SMILES[H]/N=C(/NC(=O)OCCOC(=O)CCCc1ccccc1)N(C)CC(=O)O
InChIInChI=1S/C17H23N3O6/c1-20(12-14(21)22)16(18)19-17(24)26-11-10-25-15(23)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,21,22)(H2,18,19,24)
InChIKeyGOWWQAXRZYJGMW-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.23
Rot. Bonds9

About 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid

2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid (PubChem CID 140520563) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid
PubChem CID140520563
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid
SMILES[H]/N=C(/NC(=O)OCCOC(=O)CCCc1ccccc1)N(C)CC(=O)O
InChIInChI=1S/C17H23N3O6/c1-20(12-14(21)22)16(18)19-17(24)26-11-10-25-15(23)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,21,22)(H2,18,19,24)
InChIKeyGOWWQAXRZYJGMW-UHFFFAOYSA-N
XLogP1.23
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.23
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520569
4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520529
2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate
CID 140520575
[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
CID 140520501
2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid
CID 173166112
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
benzyl 4-phenylbutanoate
CID 11961623
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
2-phenylethyl 4-methoxybutanoate
CID 78885647
4-phenylbutyl butanoate
CID 59678642

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid (CID 140520563) is 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid is [H]/N=C(/NC(=O)OCCOC(=O)CCCc1ccccc1)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid?
The InChIKey is GOWWQAXRZYJGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-20(12-14(21)22)16(18)19-17(24)26-11-10-25-15(23)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,21,22)(H2,18,19,24).
What are the key properties of 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid?
2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid has a molecular weight of 365.39 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid is sourced from PubChem (CID 140520563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).