carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)

C27H45CuN2O3 — CID 10815488

IUPACcarboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)
SMILESCCCCCCCCN(CCCCCCCC)[C@@H](Cc1ccccc1)C(=O)[N-]CC(=O)O.[Cu+]
InChIInChI=1S/C27H46N2O3.Cu/c1-3-5-7-9-11-16-20-29(21-17-12-10-8-6-4-2)25(27(32)28-23-26(30)31)22-24-18-14-13-15-19-24;/h13-15,18-19,25H,3-12,16-17,20-23H2,1-2H3,(H2,28,30,31,32);/q;+1/p-1/t25-;/m0./s1
InChIKeyAHQUVCOSFVRSKL-UQIIZPHYSA-M
MW509.21 g/mol
LogP6.60
Rot. Bonds20

About carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)

carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+) (PubChem CID 10815488) has the molecular formula C27H45CuN2O3 and a molecular weight of 509.21 g/mol. Its IUPAC name is carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+).

Molecular Properties

Compound Namecarboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)
PubChem CID10815488
Molecular FormulaC27H45CuN2O3
Molecular Weight509.21 g/mol
Exact Mass508.27
IUPAC Namecarboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)
SMILESCCCCCCCCN(CCCCCCCC)[C@@H](Cc1ccccc1)C(=O)[N-]CC(=O)O.[Cu+]
InChIInChI=1S/C27H46N2O3.Cu/c1-3-5-7-9-11-16-20-29(21-17-12-10-8-6-4-2)25(27(32)28-23-26(30)31)22-24-18-14-13-15-19-24;/h13-15,18-19,25H,3-12,16-17,20-23H2,1-2H3,(H2,28,30,31,32);/q;+1/p-1/t25-;/m0./s1
InChIKeyAHQUVCOSFVRSKL-UQIIZPHYSA-M
XLogP6.60
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.21
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dibutylamino)-4-phenylbutanoic acid
CID 82352183
3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239
octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 141438533
N-(3-benzylhexan-2-yl)-N-octyloctan-1-amine
CID 175488402
ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate
CID 7438124
carboxymethyl-[2-(didodecylamino)acetyl]azanide;copper(1+)
CID 10626042
2-benzyldodecanoic acid
CID 14250629
2-[pentyl(1-phenylethyl)amino]acetic acid
CID 70551743
2-[[(1R)-2-hydroxy-1-phenylethyl]-undecylamino]acetic acid
CID 101244047
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)?
The IUPAC name of carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+) (CID 10815488) is carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+).
What is the SMILES notation for carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)?
The canonical SMILES for carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+) is CCCCCCCCN(CCCCCCCC)[C@@H](Cc1ccccc1)C(=O)[N-]CC(=O)O.[Cu+].
What is the InChIKey of carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)?
The InChIKey is AHQUVCOSFVRSKL-UQIIZPHYSA-M. The full InChI is InChI=1S/C27H46N2O3.Cu/c1-3-5-7-9-11-16-20-29(21-17-12-10-8-6-4-2)25(27(32)28-23-26(30)31)22-24-18-14-13-15-19-24;/h13-15,18-19,25H,3-12,16-17,20-23H2,1-2H3,(H2,28,30,31,32);/q;+1/p-1/t25-;/m0./s1.
What are the key properties of carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)?
carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+) has a molecular weight of 509.21 g/mol, XLogP of 6.60, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+) is sourced from PubChem (CID 10815488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).