ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate

C21H32N2O4 — CID 101042782

IUPACethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
SMILESCCCCCNC(=O)CCC[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H32N2O4/c1-3-5-9-15-22-19(24)14-10-13-18(21(26)27-4-2)23-20(25)16-17-11-7-6-8-12-17/h6-8,11-12,18H,3-5,9-10,13-16H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyWBCJIWQNXDBPBX-GOSISDBHSA-N
MW376.50 g/mol
LogP2.75
Rot. Bonds13

About ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate

ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate (PubChem CID 101042782) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate.

Molecular Properties

Compound Nameethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
PubChem CID101042782
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
SMILESCCCCCNC(=O)CCC[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H32N2O4/c1-3-5-9-15-22-19(24)14-10-13-18(21(26)27-4-2)23-20(25)16-17-11-7-6-8-12-17/h6-8,11-12,18H,3-5,9-10,13-16H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyWBCJIWQNXDBPBX-GOSISDBHSA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.75
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)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate
CID 11131836
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
CID 59117599
N-(4-phenylbutyl)hexanamide
CID 4985988

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate?
The IUPAC name of ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate (CID 101042782) is ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate.
What is the SMILES notation for ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate?
The canonical SMILES for ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate is CCCCCNC(=O)CCC[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate?
The InChIKey is WBCJIWQNXDBPBX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-3-5-9-15-22-19(24)14-10-13-18(21(26)27-4-2)23-20(25)16-17-11-7-6-8-12-17/h6-8,11-12,18H,3-5,9-10,13-16H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate?
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate has a molecular weight of 376.50 g/mol, XLogP of 2.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate is sourced from PubChem (CID 101042782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).