bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper

C28H40CuN4O8 — CID 10579765

IUPACbis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
SMILESNC(CCCCNC(=O)OCc1ccccc1)C(=O)O.NC(CCCCNC(=O)OCc1ccccc1)C(=O)O.[Cu]
InChIInChI=1S/2C14H20N2O4.Cu/c2*15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11;/h2*1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18);
InChIKeyXTTPWMHBRXCZJS-UHFFFAOYSA-N
MW624.19 g/mol
LogP2.99
Rot. Bonds16

About bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper

bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper (PubChem CID 10579765) has the molecular formula C28H40CuN4O8 and a molecular weight of 624.19 g/mol. Its IUPAC name is bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper.

Molecular Properties

Compound Namebis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
PubChem CID10579765
Molecular FormulaC28H40CuN4O8
Molecular Weight624.19 g/mol
Exact Mass623.21
IUPAC Namebis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
SMILESNC(CCCCNC(=O)OCc1ccccc1)C(=O)O.NC(CCCCNC(=O)OCc1ccccc1)C(=O)O.[Cu]
InChIInChI=1S/2C14H20N2O4.Cu/c2*15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11;/h2*1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18);
InChIKeyXTTPWMHBRXCZJS-UHFFFAOYSA-N
XLogP2.99
TPSA203.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.19
LogP ≤ 52.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 70089794

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper?
The IUPAC name of bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper (CID 10579765) is bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper.
What is the SMILES notation for bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper?
The canonical SMILES for bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper is NC(CCCCNC(=O)OCc1ccccc1)C(=O)O.NC(CCCCNC(=O)OCc1ccccc1)C(=O)O.[Cu].
What is the InChIKey of bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper?
The InChIKey is XTTPWMHBRXCZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20N2O4.Cu/c2*15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11;/h2*1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18);.
What are the key properties of bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper?
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper has a molecular weight of 624.19 g/mol, XLogP of 2.99, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper is sourced from PubChem (CID 10579765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).