ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate

C22H35NO3 — CID 7438124

IUPACethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H35NO3/c1-4-7-12-16-23(17-13-8-5-2)21(24)20(22(25)26-6-3)18-19-14-10-9-11-15-19/h9-11,14-15,20H,4-8,12-13,16-18H2,1-3H3/t20-/m1/s1
InChIKeyBDUNNSJDSMOSCW-HXUWFJFHSA-N
MW361.53 g/mol
LogP4.62
Rot. Bonds13

About ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate

ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate (PubChem CID 7438124) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate
PubChem CID7438124
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nameethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H35NO3/c1-4-7-12-16-23(17-13-8-5-2)21(24)20(22(25)26-6-3)18-19-14-10-9-11-15-19/h9-11,14-15,20H,4-8,12-13,16-18H2,1-3H3/t20-/m1/s1
InChIKeyBDUNNSJDSMOSCW-HXUWFJFHSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
CID 59364045
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
(2R)-2-amino-N,N-dipentyl-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 67871370
3-amino-2-benzyl-3-hydroxyimino-N,N-dipropylpropanamide
CID 76925880
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
N,N-dihexyl-3-phenylpropanamide
CID 532921

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate?
The IUPAC name of ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate (CID 7438124) is ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate?
The canonical SMILES for ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate is CCCCCN(CCCCC)C(=O)[C@@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate?
The InChIKey is BDUNNSJDSMOSCW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35NO3/c1-4-7-12-16-23(17-13-8-5-2)21(24)20(22(25)26-6-3)18-19-14-10-9-11-15-19/h9-11,14-15,20H,4-8,12-13,16-18H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate?
ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate has a molecular weight of 361.53 g/mol, XLogP of 4.62, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate is sourced from PubChem (CID 7438124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).