ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate

C19H28N2O4 — CID 11131836

IUPACethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate
SMILESCCCCCNC(=O)C[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H28N2O4/c1-3-5-9-12-20-17(22)14-16(19(24)25-4-2)21-18(23)13-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyBAEHBDKEFDUGBX-MRXNPFEDSA-N
MW348.44 g/mol
LogP1.97
Rot. Bonds11

About ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate

ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 11131836) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate
PubChem CID11131836
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate
SMILESCCCCCNC(=O)C[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H28N2O4/c1-3-5-9-12-20-17(22)14-16(19(24)25-4-2)21-18(23)13-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyBAEHBDKEFDUGBX-MRXNPFEDSA-N
XLogP1.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate (CID 11131836) is ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate is CCCCCNC(=O)C[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is BAEHBDKEFDUGBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-3-5-9-12-20-17(22)14-16(19(24)25-4-2)21-18(23)13-15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3,(H,20,22)(H,21,23)/t16-/m1/s1.
What are the key properties of ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate?
ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 348.44 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 11131836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).