(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid

C16H22N2O5 — CID 57307471

IUPAC(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid
SMILESCCOC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C16H22N2O5/c1-2-23-15(22)18-16(14(20)21,10-6-7-11-17)13(19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,17H2,1H3,(H,18,22)(H,20,21)/t16-/m1/s1
InChIKeyMOMMSHAWTDJDCJ-MRXNPFEDSA-N
MW322.36 g/mol
LogP1.57
Rot. Bonds9

About (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid

(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid (PubChem CID 57307471) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid
PubChem CID57307471
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid
SMILESCCOC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C16H22N2O5/c1-2-23-15(22)18-16(14(20)21,10-6-7-11-17)13(19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,17H2,1H3,(H,18,22)(H,20,21)/t16-/m1/s1
InChIKeyMOMMSHAWTDJDCJ-MRXNPFEDSA-N
XLogP1.57
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid
CID 118495742
2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
CID 19604478
ethyl N-[dimethoxy(phenyl)methyl]carbamate
CID 23117021
(2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid
CID 57031528
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191
2-(2-aminoethoxy)-1,2-diphenylpentan-1-one
CID 67632369
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
2,2-diamino-1-phenyldecan-1-one
CID 67896103
ethyl 2-[[amino(phenyl)methylidene]amino]oxy-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4219367

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid (CID 57307471) is (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid is CCOC(=O)N[C@@](CCCCN)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid?
The InChIKey is MOMMSHAWTDJDCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-2-23-15(22)18-16(14(20)21,10-6-7-11-17)13(19)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,17H2,1H3,(H,18,22)(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid?
(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid has a molecular weight of 322.36 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 57307471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).