5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid

C17H24N2O6 — CID 71507973

IUPAC5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid
SMILESCCOC(=O)NN(C(=O)OCC)C(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O6/c1-3-24-16(22)18-19(17(23)25-4-2)14(11-8-12-15(20)21)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyDTWAJUDNBKIZBO-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.10
Rot. Bonds8

About 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid

5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid (PubChem CID 71507973) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid
PubChem CID71507973
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid
SMILESCCOC(=O)NN(C(=O)OCC)C(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O6/c1-3-24-16(22)18-19(17(23)25-4-2)14(11-8-12-15(20)21)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyDTWAJUDNBKIZBO-UHFFFAOYSA-N
XLogP3.10
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-(5-oxo-1-phenylhexyl)carbamate
CID 71507971
ethyl N-(ethoxycarbonylamino)-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 12734045
ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
CID 134521272
5-(ethoxycarbonylamino)hexanoic acid
CID 82855012
ethyl N-(3-hydroxy-3-phenylpropyl)-N-methylcarbamate
CID 19753336
5-phenylnonanedioic acid
CID 54103206
3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
4-[[2-(diethylamino)-2-phenylethyl]amino]butanoic acid
CID 43377950
ethyl N-(ethoxycarbonylamino)-N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 135056008
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058820

Frequently Asked Questions

What is the IUPAC name of 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid?
The IUPAC name of 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid (CID 71507973) is 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid?
The canonical SMILES for 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid is CCOC(=O)NN(C(=O)OCC)C(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid?
The InChIKey is DTWAJUDNBKIZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-3-24-16(22)18-19(17(23)25-4-2)14(11-8-12-15(20)21)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid?
5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 71507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).